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Showing metabocard for 9-methyl-9H-purine (HMDB0247603)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:36:23 UTC
Update Date2021-09-26 22:57:23 UTC
HMDB IDHMDB0247603
Secondary Accession NumbersNone
Metabolite Identification
Common Name9-methyl-9H-purine
Description9-methyl-9H-purine belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring. Based on a literature review very few articles have been published on 9-methyl-9H-purine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 9-methyl-9h-purine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 9-methyl-9H-purine 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 HMDB0247603 (9-methyl-9H-purine)


  Mrv1652309112102362D          

 10 11  0  0  0  0            999 V2000
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0247603 (9-methyl-9H-purine)

HMDB0247603
     RDKit          3D
9-methyl-9H-purine
 16 17  0  0  0  0  0  0  0  0999 V2000
   -2.3009    0.7067    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637   -0.1688    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795   -1.5099   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -2.0076   -0.1284 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297   -0.9730   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109   -0.8797   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    0.3590    0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980    1.4743    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585    1.3542    0.0881 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1514    0.1713    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486    0.7834    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237    1.7393   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181    0.3436   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0856   -2.0901   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124   -1.7742   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    2.4715    0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  6 15  1  0
  8 16  1  0
M  END
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3D SDF for HMDB0247603 (9-methyl-9H-purine)


  Mrv1652309112102362D          

 10 11  0  0  0  0            999 V2000
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247603

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=NC2=CN=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4/c1-10-4-9-5-2-7-3-8-6(5)10/h2-4H,1H3

> <INCHI_KEY>
VRZWCYZJGUYTKU-UHFFFAOYSA-N

> <FORMULA>
C6H6N4

> <MOLECULAR_WEIGHT>
134.142

> <EXACT_MASS>
134.059246209

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
13.014308043420588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-methyl-9H-purine

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.07286824033333332

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.3001060025622846

> <JCHEM_POLAR_SURFACE_AREA>
43.6

> <JCHEM_REFRACTIVITY>
36.482099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-methylpurine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0247603 (9-methyl-9H-purine)

HMDB0247603
     RDKit          3D
9-methyl-9H-purine
 16 17  0  0  0  0  0  0  0  0999 V2000
   -2.3009    0.7067    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637   -0.1688    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795   -1.5099   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -2.0076   -0.1284 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297   -0.9730   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109   -0.8797   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    0.3590    0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980    1.4743    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585    1.3542    0.0881 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1514    0.1713    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486    0.7834    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237    1.7393   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181    0.3436   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0856   -2.0901   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124   -1.7742   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    2.4715    0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  6 15  1  0
  8 16  1  0
M  END
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PDB for HMDB0247603 (9-methyl-9H-purine)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       6.258  -0.533   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.924  -2.843   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5    2                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0247603 (9-methyl-9H-purine)

COMPND    HMDB0247603
HETATM    1  C1  UNL     1      -2.301   0.707   0.065  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.164  -0.169   0.001  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.180  -1.510  -0.088  1.00  0.00           C  
HETATM    4  N2  UNL     1       0.067  -2.008  -0.128  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.930  -0.973  -0.066  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.311  -0.880  -0.069  1.00  0.00           C  
HETATM    7  N3  UNL     1       2.829   0.359   0.009  1.00  0.00           N  
HETATM    8  C5  UNL     1       2.098   1.474   0.087  1.00  0.00           C  
HETATM    9  N4  UNL     1       0.758   1.354   0.088  1.00  0.00           N  
HETATM   10  C6  UNL     1       0.151   0.171   0.014  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.749   0.783   1.063  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.024   1.739  -0.253  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.118   0.344  -0.623  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.086  -2.090  -0.120  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.912  -1.774  -0.132  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.563   2.471   0.150  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   10
CONECT    3    4    4   14
CONECT    4    5
CONECT    5    6    6   10
CONECT    6    7   15
CONECT    7    8    8
CONECT    8    9   16
CONECT    9   10   10
END
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SMILES for HMDB0247603 (9-methyl-9H-purine)

CN1C=NC2=CN=CN=C12
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INCHI for HMDB0247603 (9-methyl-9H-purine)

InChI=1S/C6H6N4/c1-10-4-9-5-2-7-3-8-6(5)10/h2-4H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N(9)-MethylpurineChEBI
Chemical FormulaC6H6N4
Average Molecular Weight134.142
Monoisotopic Molecular Weight134.059246209
IUPAC Name9-methyl-9H-purine
Traditional Name9-methylpurine
CAS Registry NumberNot Available
SMILES
CN1C=NC2=CN=CN=C12
InChI Identifier
InChI=1S/C6H6N4/c1-10-4-9-5-2-7-3-8-6(5)10/h2-4H,1H3
InChI KeyVRZWCYZJGUYTKU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct ParentPurines and purine derivatives
Alternative Parents
Substituents
  • Purine
  • Pyrimidine
  • N-substituted imidazole
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Not AvailableNot 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-0.21ALOGPS
logP-0.073ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.6 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity36.48 m³·mol⁻¹ChemAxon
Polarizability13.01 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-2H]-158.20430932474
DeepCCS[M+Na]+133.09130932474
AllCCS[M+H]+127.632859911
AllCCS[M+H-H2O]+122.832859911
AllCCS[M+NH4]+132.132859911
AllCCS[M+Na]+133.432859911
AllCCS[M-H]-125.232859911
AllCCS[M+Na-2H]-126.532859911
AllCCS[M+HCOO]-127.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
9-methyl-9H-purineCN1C=NC2=CN=CN=C121796.3Standard polar33892256
9-methyl-9H-purineCN1C=NC2=CN=CN=C121457.7Standard non polar33892256
9-methyl-9H-purineCN1C=NC2=CN=CN=C121402.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 9-methyl-9H-purine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a59-1900000000-b25752b4725aa9df08c92021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 9-methyl-9H-purine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-methyl-9H-purine 10V, Positive-QTOFsplash10-000i-0900000000-a57814c94b02f689b01a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-methyl-9H-purine 20V, Positive-QTOFsplash10-000i-2900000000-10b50a1cb0c447311cc32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-methyl-9H-purine 40V, Positive-QTOFsplash10-0kcr-9300000000-89831f288e8c982496652021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-methyl-9H-purine 10V, Negative-QTOFsplash10-001i-0900000000-e10d63974416ce234c6c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-methyl-9H-purine 20V, Negative-QTOFsplash10-003r-5900000000-5f5a77715190406e3d582021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-methyl-9H-purine 40V, Negative-QTOFsplash10-004i-9600000000-9bf1e822d76910a709582021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C 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 NMR13C NMR Spectrum (1D, 500 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, 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 NMR1H NMR Spectrum (1D, 700 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, 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 NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID124086
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound140687
PDB IDNot Available
ChEBI ID63091
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 ]