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Showing metabocard for 9-Deazaguanine (HMDB0247590)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:35:38 UTC
Update Date2021-09-26 22:57:21 UTC
HMDB IDHMDB0247590
Secondary Accession NumbersNone
Metabolite Identification
Common Name9-Deazaguanine
Description9-Deazaguanine belongs to the class of organic compounds known as pyrrolopyrimidines. Pyrrolopyrimidines are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on 9-Deazaguanine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 9-deazaguanine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 9-Deazaguanine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247590 (9-Deazaguanine)


  Mrv0541 05031423212D          

 11 12  0  0  0  0            999 V2000
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
M  END
Download

3D MOL for HMDB0247590 (9-Deazaguanine)

HMDB0247590
     RDKit          3D
9-Deazaguanine
 17 18  0  0  0  0  0  0  0  0999 V2000
    3.1599   -1.0451    0.2538 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727   -0.5233    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7509    0.7882    0.3739 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091    1.3156    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    2.6619    0.4910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    0.5171    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    0.7714   -0.1257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5329   -0.3905   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5688   -1.3927   -0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381   -0.8270   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340   -1.3039   -0.0920 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755   -0.4065    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    3.3460    0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734    1.7185   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000   -0.4788   -0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248   -2.4328   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -2.3181   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
 10  6  2  0
  1 12  1  0
  5 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 11 17  1  0
M  END
Download

3D SDF for HMDB0247590 (9-Deazaguanine)


  Mrv0541 05031423212D          

 11 12  0  0  0  0            999 V2000
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247590

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=NC(=N)NC2=C1NC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4O/c7-6-9-3-1-2-8-4(3)5(11)10-6/h1-2,8H,(H3,7,9,10,11)

> <INCHI_KEY>
FFYPRJYSJODFFD-UHFFFAOYSA-N

> <FORMULA>
C6H6N4O

> <MOLECULAR_WEIGHT>
150.138

> <EXACT_MASS>
150.054160834

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.961884148714116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-imino-1H,2H,5H-pyrrolo[3,2-d]pyrimidin-4-ol

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
0.19329513166666668

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.852930143801547

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.948429418967912

> <JCHEM_PKA_STRONGEST_BASIC>
5.988783263043955

> <JCHEM_POLAR_SURFACE_AREA>
84.26

> <JCHEM_REFRACTIVITY>
51.406099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-imino-1H,5H-pyrrolo[3,2-d]pyrimidin-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0247590 (9-Deazaguanine)

HMDB0247590
     RDKit          3D
9-Deazaguanine
 17 18  0  0  0  0  0  0  0  0999 V2000
    3.1599   -1.0451    0.2538 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727   -0.5233    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7509    0.7882    0.3739 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091    1.3156    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    2.6619    0.4910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    0.5171    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    0.7714   -0.1257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5329   -0.3905   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5688   -1.3927   -0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381   -0.8270   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340   -1.3039   -0.0920 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755   -0.4065    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    3.3460    0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734    1.7185   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000   -0.4788   -0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248   -2.4328   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -2.3181   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
 10  6  2  0
  1 12  1  0
  5 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 11 17  1  0
M  END
Download

PDB for HMDB0247590 (9-Deazaguanine)

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    8                                                       
CONECT    3    1    4    9                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4   10   11                                                  
CONECT    6    7    9   10                                                  
CONECT    7    6                                                            
CONECT    8    2    4                                                       
CONECT    9    3    6                                                       
CONECT   10    5    6                                                       
CONECT   11    5                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0247590 (9-Deazaguanine)

COMPND    HMDB0247590
HETATM    1  N1  UNL     1       3.160  -1.045   0.254  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.973  -0.523   0.181  1.00  0.00           C  
HETATM    3  N2  UNL     1       1.751   0.788   0.374  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.509   1.316   0.295  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.269   2.662   0.491  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.587   0.517   0.011  1.00  0.00           C  
HETATM    7  N3  UNL     1      -1.912   0.771  -0.126  1.00  0.00           N  
HETATM    8  C4  UNL     1      -2.533  -0.391  -0.407  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.569  -1.393  -0.446  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.338  -0.827  -0.184  1.00  0.00           C  
HETATM   11  N4  UNL     1       0.934  -1.304  -0.092  1.00  0.00           N  
HETATM   12  H1  UNL     1       3.975  -0.406   0.473  1.00  0.00           H  
HETATM   13  H2  UNL     1       0.994   3.346   0.660  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.373   1.718  -0.027  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.600  -0.479  -0.567  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.725  -2.433  -0.644  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.072  -2.318  -0.245  1.00  0.00           H  
CONECT    1    2    2   12
CONECT    2    3   11
CONECT    3    4    4
CONECT    4    5    6
CONECT    5   13
CONECT    6    7   10   10
CONECT    7    8   14
CONECT    8    9    9   15
CONECT    9   10   16
CONECT   10   11
CONECT   11   17
END
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SMILES for HMDB0247590 (9-Deazaguanine)

OC1=NC(=N)NC2=C1NC=C2
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INCHI for HMDB0247590 (9-Deazaguanine)

InChI=1S/C6H6N4O/c7-6-9-3-1-2-8-4(3)5(11)10-6/h1-2,8H,(H3,7,9,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Amino-3,5-dihydro-4H-pyrrolo(3,2-D)pyrimidine-4-oneHMDB
Chemical FormulaC6H6N4O
Average Molecular Weight150.138
Monoisotopic Molecular Weight150.054160834
IUPAC Name2-imino-1H,2H,5H-pyrrolo[3,2-d]pyrimidin-4-ol
Traditional Name2-imino-1H,5H-pyrrolo[3,2-d]pyrimidin-4-ol
CAS Registry NumberNot Available
SMILES
OC1=NC(=N)NC2=C1NC=C2
InChI Identifier
InChI=1S/C6H6N4O/c7-6-9-3-1-2-8-4(3)5(11)10-6/h1-2,8H,(H3,7,9,10,11)
InChI KeyFFYPRJYSJODFFD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolopyrimidines. Pyrrolopyrimidines are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolopyrimidines
Sub ClassNot Available
Direct ParentPyrrolopyrimidines
Alternative Parents
Substituents
  • Pyrrolopyrimidine
  • Aminopyrimidine
  • Pyrimidone
  • Pyrimidine
  • Pyrrole
  • Heteroaromatic compound
  • Vinylogous amide
  • Azacycle
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.38ALOGPS
logP0.19ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)8.95ChemAxon
pKa (Strongest Basic)5.99ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area84.26 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity51.41 m³·mol⁻¹ChemAxon
Polarizability13.96 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+130.46330932474
DeepCCS[M-H]-127.7730932474
DeepCCS[M-2H]-164.39830932474
DeepCCS[M+Na]+139.51530932474
AllCCS[M+H]+131.132859911
AllCCS[M+H-H2O]+126.332859911
AllCCS[M+NH4]+135.532859911
AllCCS[M+Na]+136.832859911
AllCCS[M-H]-126.532859911
AllCCS[M+Na-2H]-127.332859911
AllCCS[M+HCOO]-128.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.3361 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.8 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid521.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid341.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid40.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid217.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid192.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid255.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid239.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)828.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid612.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid38.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid630.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid194.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid324.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate772.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA382.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water287.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
9-DeazaguanineOC1=NC(=N)NC2=C1NC=C23210.0Standard polar33892256
9-DeazaguanineOC1=NC(=N)NC2=C1NC=C22211.1Standard non polar33892256
9-DeazaguanineOC1=NC(=N)NC2=C1NC=C22015.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
9-Deazaguanine,2TMS,isomer #1C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=C(C=C[NH]2)[NH]11857.5Semi standard non polar33892256
9-Deazaguanine,2TMS,isomer #1C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=C(C=C[NH]2)[NH]12030.4Standard non polar33892256
9-Deazaguanine,2TMS,isomer #1C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=C(C=C[NH]2)[NH]12758.8Standard polar33892256
9-Deazaguanine,2TMS,isomer #2C[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C)C2=C1[NH]C=C21945.6Semi standard non polar33892256
9-Deazaguanine,2TMS,isomer #2C[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C)C2=C1[NH]C=C21959.7Standard non polar33892256
9-Deazaguanine,2TMS,isomer #2C[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C)C2=C1[NH]C=C22725.3Standard polar33892256
9-Deazaguanine,2TMS,isomer #3C[Si](C)(C)OC1=NC(=N)[NH]C2=C1N([Si](C)(C)C)C=C21994.1Semi standard non polar33892256
9-Deazaguanine,2TMS,isomer #3C[Si](C)(C)OC1=NC(=N)[NH]C2=C1N([Si](C)(C)C)C=C21980.6Standard non polar33892256
9-Deazaguanine,2TMS,isomer #3C[Si](C)(C)OC1=NC(=N)[NH]C2=C1N([Si](C)(C)C)C=C22715.5Standard polar33892256
9-Deazaguanine,2TMS,isomer #4C[Si](C)(C)N=C1N=C(O)C2=C(C=CN2[Si](C)(C)C)[NH]11971.4Semi standard non polar33892256
9-Deazaguanine,2TMS,isomer #4C[Si](C)(C)N=C1N=C(O)C2=C(C=CN2[Si](C)(C)C)[NH]12035.8Standard non polar33892256
9-Deazaguanine,2TMS,isomer #4C[Si](C)(C)N=C1N=C(O)C2=C(C=CN2[Si](C)(C)C)[NH]12552.0Standard polar33892256
9-Deazaguanine,2TMS,isomer #5C[Si](C)(C)N=C1N=C(O)C2=C(C=C[NH]2)N1[Si](C)(C)C1991.9Semi standard non polar33892256
9-Deazaguanine,2TMS,isomer #5C[Si](C)(C)N=C1N=C(O)C2=C(C=C[NH]2)N1[Si](C)(C)C2031.3Standard non polar33892256
9-Deazaguanine,2TMS,isomer #5C[Si](C)(C)N=C1N=C(O)C2=C(C=C[NH]2)N1[Si](C)(C)C2585.4Standard polar33892256
9-Deazaguanine,2TMS,isomer #6C[Si](C)(C)N1C=CC2=C1C(O)=NC(=N)N2[Si](C)(C)C1997.9Semi standard non polar33892256
9-Deazaguanine,2TMS,isomer #6C[Si](C)(C)N1C=CC2=C1C(O)=NC(=N)N2[Si](C)(C)C1994.0Standard non polar33892256
9-Deazaguanine,2TMS,isomer #6C[Si](C)(C)N1C=CC2=C1C(O)=NC(=N)N2[Si](C)(C)C2510.7Standard polar33892256
9-Deazaguanine,3TMS,isomer #1C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=C(C=CN2[Si](C)(C)C)[NH]11939.9Semi standard non polar33892256
9-Deazaguanine,3TMS,isomer #1C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=C(C=CN2[Si](C)(C)C)[NH]12033.8Standard non polar33892256
9-Deazaguanine,3TMS,isomer #1C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=C(C=CN2[Si](C)(C)C)[NH]12526.8Standard polar33892256
9-Deazaguanine,3TMS,isomer #2C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=C(C=C[NH]2)N1[Si](C)(C)C1999.0Semi standard non polar33892256
9-Deazaguanine,3TMS,isomer #2C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=C(C=C[NH]2)N1[Si](C)(C)C2033.1Standard non polar33892256
9-Deazaguanine,3TMS,isomer #2C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=C(C=C[NH]2)N1[Si](C)(C)C2453.9Standard polar33892256
9-Deazaguanine,3TMS,isomer #3C[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C)C2=C1N([Si](C)(C)C)C=C21962.2Semi standard non polar33892256
9-Deazaguanine,3TMS,isomer #3C[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C)C2=C1N([Si](C)(C)C)C=C22016.4Standard non polar33892256
9-Deazaguanine,3TMS,isomer #3C[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C)C2=C1N([Si](C)(C)C)C=C22564.9Standard polar33892256
9-Deazaguanine,3TMS,isomer #4C[Si](C)(C)N=C1N=C(O)C2=C(C=CN2[Si](C)(C)C)N1[Si](C)(C)C2011.3Semi standard non polar33892256
9-Deazaguanine,3TMS,isomer #4C[Si](C)(C)N=C1N=C(O)C2=C(C=CN2[Si](C)(C)C)N1[Si](C)(C)C2072.3Standard non polar33892256
9-Deazaguanine,3TMS,isomer #4C[Si](C)(C)N=C1N=C(O)C2=C(C=CN2[Si](C)(C)C)N1[Si](C)(C)C2338.0Standard polar33892256
9-Deazaguanine,4TMS,isomer #1C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=C(C=CN2[Si](C)(C)C)N1[Si](C)(C)C2048.1Semi standard non polar33892256
9-Deazaguanine,4TMS,isomer #1C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=C(C=CN2[Si](C)(C)C)N1[Si](C)(C)C2061.7Standard non polar33892256
9-Deazaguanine,4TMS,isomer #1C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=C(C=CN2[Si](C)(C)C)N1[Si](C)(C)C2323.8Standard polar33892256
9-Deazaguanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)C2=C(C=C[NH]2)[NH]12293.8Semi standard non polar33892256
9-Deazaguanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)C2=C(C=C[NH]2)[NH]12422.5Standard non polar33892256
9-Deazaguanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)C2=C(C=C[NH]2)[NH]12839.2Standard polar33892256
9-Deazaguanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1[NH]C=C22350.3Semi standard non polar33892256
9-Deazaguanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1[NH]C=C22373.9Standard non polar33892256
9-Deazaguanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1[NH]C=C22796.4Standard polar33892256
9-Deazaguanine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=NC(=N)[NH]C2=C1N([Si](C)(C)C(C)(C)C)C=C22418.7Semi standard non polar33892256
9-Deazaguanine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=NC(=N)[NH]C2=C1N([Si](C)(C)C(C)(C)C)C=C22383.3Standard non polar33892256
9-Deazaguanine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=NC(=N)[NH]C2=C1N([Si](C)(C)C(C)(C)C)C=C22878.8Standard polar33892256
9-Deazaguanine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1N=C(O)C2=C(C=CN2[Si](C)(C)C(C)(C)C)[NH]12435.9Semi standard non polar33892256
9-Deazaguanine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1N=C(O)C2=C(C=CN2[Si](C)(C)C(C)(C)C)[NH]12406.9Standard non polar33892256
9-Deazaguanine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1N=C(O)C2=C(C=CN2[Si](C)(C)C(C)(C)C)[NH]12673.6Standard polar33892256
9-Deazaguanine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C1N=C(O)C2=C(C=C[NH]2)N1[Si](C)(C)C(C)(C)C2454.9Semi standard non polar33892256
9-Deazaguanine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C1N=C(O)C2=C(C=C[NH]2)N1[Si](C)(C)C(C)(C)C2440.9Standard non polar33892256
9-Deazaguanine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C1N=C(O)C2=C(C=C[NH]2)N1[Si](C)(C)C(C)(C)C2629.1Standard polar33892256
9-Deazaguanine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1C=CC2=C1C(O)=NC(=N)N2[Si](C)(C)C(C)(C)C2444.8Semi standard non polar33892256
9-Deazaguanine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1C=CC2=C1C(O)=NC(=N)N2[Si](C)(C)C(C)(C)C2401.9Standard non polar33892256
9-Deazaguanine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1C=CC2=C1C(O)=NC(=N)N2[Si](C)(C)C(C)(C)C2601.8Standard polar33892256
9-Deazaguanine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)C2=C(C=CN2[Si](C)(C)C(C)(C)C)[NH]12513.2Semi standard non polar33892256
9-Deazaguanine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)C2=C(C=CN2[Si](C)(C)C(C)(C)C)[NH]12606.7Standard non polar33892256
9-Deazaguanine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)C2=C(C=CN2[Si](C)(C)C(C)(C)C)[NH]12740.5Standard polar33892256
9-Deazaguanine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)C2=C(C=C[NH]2)N1[Si](C)(C)C(C)(C)C2533.6Semi standard non polar33892256
9-Deazaguanine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)C2=C(C=C[NH]2)N1[Si](C)(C)C(C)(C)C2638.1Standard non polar33892256
9-Deazaguanine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)C2=C(C=C[NH]2)N1[Si](C)(C)C(C)(C)C2646.1Standard polar33892256
9-Deazaguanine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N([Si](C)(C)C(C)(C)C)C=C22569.3Semi standard non polar33892256
9-Deazaguanine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N([Si](C)(C)C(C)(C)C)C=C22620.2Standard non polar33892256
9-Deazaguanine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=NC(=N)N([Si](C)(C)C(C)(C)C)C2=C1N([Si](C)(C)C(C)(C)C)C=C22744.3Standard polar33892256
9-Deazaguanine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1N=C(O)C2=C(C=CN2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2643.2Semi standard non polar33892256
9-Deazaguanine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1N=C(O)C2=C(C=CN2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2671.7Standard non polar33892256
9-Deazaguanine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1N=C(O)C2=C(C=CN2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2579.5Standard polar33892256
9-Deazaguanine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)C2=C(C=CN2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2777.4Semi standard non polar33892256
9-Deazaguanine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)C2=C(C=CN2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2809.8Standard non polar33892256
9-Deazaguanine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)C2=C(C=CN2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2682.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 9-Deazaguanine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0zn9-3900000000-4a294a05cb58f8cf2d952017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 9-Deazaguanine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 9-Deazaguanine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 9-Deazaguanine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 9-Deazaguanine GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 9-Deazaguanine GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 9-Deazaguanine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 9-Deazaguanine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 9-Deazaguanine GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 9-Deazaguanine GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Deazaguanine 10V, Positive-QTOFsplash10-0udi-1900000000-7b390d2260f04709aaa22017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Deazaguanine 20V, Positive-QTOFsplash10-0udi-0900000000-4e8de5fe053901ed3d722017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Deazaguanine 40V, Positive-QTOFsplash10-001i-9400000000-19960c51117aae9646182017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Deazaguanine 10V, Negative-QTOFsplash10-0002-1900000000-760157494b514915245c2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Deazaguanine 20V, Negative-QTOFsplash10-0002-1900000000-134594eeda9ce4d1e8912017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Deazaguanine 40V, Negative-QTOFsplash10-052f-9400000000-64c9e346936ea1ed6d532017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Deazaguanine 10V, Positive-QTOFsplash10-0udi-0900000000-d3116843b691b79a17a62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Deazaguanine 20V, Positive-QTOFsplash10-0ue9-3900000000-fda993f40f7a5e2c89eb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Deazaguanine 40V, Positive-QTOFsplash10-0ue9-9100000000-2e81809db3cb16b591962021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Deazaguanine 10V, Negative-QTOFsplash10-0002-0900000000-7d7a593d37eaac9d72fc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Deazaguanine 20V, Negative-QTOFsplash10-0005-5900000000-335fdf6681d2a9492e952021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Deazaguanine 40V, Negative-QTOFsplash10-0006-9100000000-06837a15c5b7c425bd4a2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB04356
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID90969
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound100684
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]