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Showing metabocard for 1-Methylhypoxanthine (HMDB0013141)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2009-11-30 15:49:52 UTC
Update Date2023-02-21 17:17:55 UTC
HMDB IDHMDB0013141
Secondary Accession Numbers
  • HMDB13141
Metabolite Identification
Common Name1-Methylhypoxanthine
Description1-Methylhypoxanthine belongs to the class of organic compounds known as hypoxanthines. Hypoxanthines are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. 1-Methylhypoxanthine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 1-Methylhypoxanthine.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013141 (1-Methylhypoxanthine)

  Mrv1652303102016502D          

 11 12  0  0  0  0            999 V2000
   10.8729  -11.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8729  -12.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584  -11.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584  -12.9117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440  -11.6742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440  -12.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6575  -11.4194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1424  -12.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6576  -12.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7295  -11.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584  -10.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2  1  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 11  3  2  0  0  0  0
M  END
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3D MOL for HMDB0013141 (1-Methylhypoxanthine)

HMDB0013141
     RDKit          3D
1-Methylhypoxanthine
 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.7182   -0.3974    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491    0.0799    0.0557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    1.3998    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576    1.8930   -0.0061 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    1.0783   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551    1.2497   -0.1224 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995    0.0699   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -0.8620   -0.1180 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180   -0.2927   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2832   -0.7389    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -1.9685    0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -1.4874   -0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4026    0.1545   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636   -0.3065    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641    2.0651    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803   -0.0536   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -1.8831   -0.1325 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10  2  1  0
  9  5  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  7 16  1  0
  8 17  1  0
M  END
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3D SDF for HMDB0013141 (1-Methylhypoxanthine)

  Mrv1652303102016502D          

 11 12  0  0  0  0            999 V2000
   10.8729  -11.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8729  -12.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584  -11.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584  -12.9117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440  -11.6742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440  -12.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6575  -11.4194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1424  -12.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6576  -12.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7295  -11.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584  -10.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2  1  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 11  3  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013141

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=NC2=C(NC=N2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4O/c1-10-3-9-5-4(6(10)11)7-2-8-5/h2-3H,1H3,(H,7,8)

> <INCHI_KEY>
KIQMCGMHGVXDFW-UHFFFAOYSA-N

> <FORMULA>
C6H6N4O

> <MOLECULAR_WEIGHT>
150.138

> <EXACT_MASS>
150.054160834

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.902792304179727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-6,7-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-0.6555935103333334

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.52419948895515

> <JCHEM_PKA_STRONGEST_BASIC>
-0.24366062500078767

> <JCHEM_POLAR_SURFACE_AREA>
61.35

> <JCHEM_REFRACTIVITY>
40.941900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-7H-purin-6-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0013141 (1-Methylhypoxanthine)

HMDB0013141
     RDKit          3D
1-Methylhypoxanthine
 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.7182   -0.3974    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491    0.0799    0.0557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    1.3998    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576    1.8930   -0.0061 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    1.0783   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551    1.2497   -0.1224 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995    0.0699   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -0.8620   -0.1180 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180   -0.2927   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2832   -0.7389    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -1.9685    0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -1.4874   -0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4026    0.1545   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636   -0.3065    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641    2.0651    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803   -0.0536   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -1.8831   -0.1325 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10  2  1  0
  9  5  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  7 16  1  0
  8 17  1  0
M  END
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PDB for HMDB0013141 (1-Methylhypoxanthine)

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      20.296 -21.792   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.296 -23.332   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.962 -21.022   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      18.962 -24.102   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      17.629 -21.792   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      17.629 -23.332   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      21.761 -21.316   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      22.666 -22.562   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      21.761 -23.808   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      16.295 -21.022   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      18.962 -19.482   0.000  0.00  0.00           O+0
CONECT    1    3    7    2                                                  
CONECT    2    4    1    9                                                  
CONECT    3    1    5   11                                                  
CONECT    4    2    6                                                       
CONECT    5    3    6   10                                                  
CONECT    6    4    5                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    2    8                                                       
CONECT   10    5                                                            
CONECT   11    3                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0013141 (1-Methylhypoxanthine)

COMPND    HMDB0013141
HETATM    1  C1  UNL     1      -2.718  -0.397   0.118  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.349   0.080   0.056  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.092   1.400   0.050  1.00  0.00           C  
HETATM    4  N2  UNL     1       0.158   1.893  -0.006  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.225   1.078  -0.061  1.00  0.00           C  
HETATM    6  N3  UNL     1       2.555   1.250  -0.122  1.00  0.00           N  
HETATM    7  C4  UNL     1       3.199   0.070  -0.159  1.00  0.00           C  
HETATM    8  N4  UNL     1       2.234  -0.862  -0.118  1.00  0.00           N  
HETATM    9  C5  UNL     1       1.018  -0.293  -0.058  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.283  -0.739   0.001  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.479  -1.969   0.004  1.00  0.00           O  
HETATM   12  H1  UNL     1      -2.750  -1.487  -0.110  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.403   0.154  -0.535  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.064  -0.306   1.187  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.964   2.065   0.095  1.00  0.00           H  
HETATM   16  H5  UNL     1       4.280  -0.054  -0.210  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.432  -1.883  -0.133  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   10
CONECT    3    4    4   15
CONECT    4    5
CONECT    5    6    9    9
CONECT    6    7    7
CONECT    7    8   16
CONECT    8    9   17
CONECT    9   10
CONECT   10   11   11
END
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SMILES for HMDB0013141 (1-Methylhypoxanthine)

CN1C=NC2=C(NC=N2)C1=O
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INCHI for HMDB0013141 (1-Methylhypoxanthine)

InChI=1S/C6H6N4O/c1-10-3-9-5-4(6(10)11)7-2-8-5/h2-3H,1H3,(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,7-Dihydro-1-methyl-6H-purin-6-oneChEBI
1-Methyl-1,9-dihydro-6H-purin-6-oneChEBI
1-Methyl-hypoxanthineChEBI
1-Methyl-1,9-dihydro-6H-purin-6-one (acd/name 4.0)HMDB
1-Methyl-1,9-dihydro-purin-6-oneHMDB
2-(methylthio)-4(3H)-QuinazolinoneHMDB
2-(methylthio)Quinazolin-4(3H)-oneHMDB
6H-Purin-6-one, 1,7-dihydro-1-methyl- (9ci)HMDB
Hypoxanthine, 1-methyl- (8ci)HMDB
Chemical FormulaC6H6N4O
Average Molecular Weight150.138
Monoisotopic Molecular Weight150.054160834
IUPAC Name1-methyl-6,7-dihydro-1H-purin-6-one
Traditional Name1-methyl-7H-purin-6-one
CAS Registry Number1125-39-9
SMILES
CN1C=NC2=C(NC=N2)C1=O
InChI Identifier
InChI=1S/C6H6N4O/c1-10-3-9-5-4(6(10)11)7-2-8-5/h2-3H,1H3,(H,7,8)
InChI KeyKIQMCGMHGVXDFW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hypoxanthines. Hypoxanthines are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct ParentHypoxanthines
Alternative Parents
Substituents
  • 6-oxopurine
  • Hypoxanthine
  • Pyrimidone
  • Pyrimidine
  • Azole
  • Imidazole
  • Vinylogous amide
  • Heteroaromatic compound
  • Lactam
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029310
KNApSAcK IDNot Available
Chemspider ID63930
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound70765
PDB IDNot Available
ChEBI ID73959
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 ReferencesNot Available