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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2009-11-30 15:49:52 UTC
Update Date2017-12-07 02:39:20 UTC
HMDB IDHMDB0013141
Secondary Accession Numbers
  • HMDB13141
Metabolite Identification
Common Name1-Methylhypoxanthine
Description1-Methylhypoxanthine is a methylated hypoxanthine. Hypoxanthine is a naturally occurring purine derivative and a reaction intermediate in the metabolism of adenosine and in the formation of nucleic acids by the salvage pathway.
Structure
Thumb
Synonyms
ValueSource
1,7-dihydro-1-Methyl-6H-purin-6-oneChEBI
1-Methyl-1,9-dihydro-6H-purin-6-oneChEBI
1-Methyl-1,9-dihydro-6H-purin-6-one (acd/name 4.0)HMDB
1-Methyl-1,9-dihydro-purin-6-oneHMDB
1-Methyl-hypoxanthineHMDB
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
DescriptionThis compound belongs to the class of organic compounds known as hypoxanthines. These 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
Disposition

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility5.27 g/LALOGPS
logP-0.69ALOGPS
logP-0.66ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)8.52ChemAxon
pKa (Strongest Basic)0.15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area61.35 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.94 m³·mol⁻¹ChemAxon
Polarizability13.9 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fk9-3900000000-d6a97e7782d74e951d88View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-de0dd89a6039343de602View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-d6166599def5bd0370deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr7-9000000000-687a62ad43b3decf8cbbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-55c5038eb7204483097eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-d2b65eb357e25d76211cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-9300000000-5c5b4ac7dea947166c0aView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available