Record Information
Version1.0
Creation date2018-05-02 11:56:49 UTC
Update date2018-05-04 14:26:01 UTC
FoodComEx IDPC001169
FoodDB RecordFDB022305
Chemical Information
Name7-Methylguanine
Description7-Methylguanine is a metabolite of DNA methylation and depurination observed in normal human biofluids; however, it has been found significantly higher in the urine of smokers than in nonsmokers. (PMID 16059882) [HMDB]
CAS Number578-76-7
Structure
Thumb
Synonyms
SynonymSource
2-amino-1,7-dihydro-7-Methyl-6H-purin-6-oneChEBI
2-amino-1,7-dihydroxy-7-methyl-6H-purine-6-onehmdb
2-Amino-6-hydroxy-7-methylpurinehmdb
2-Amino-7-methylhypoxanthinehmdb
7-methyl-Guaninehmdb
7-methyl-Guanine (8CI)hmdb
7-Methylguaninehmdb
N-Methylguaninehmdb
N(7)-MethylguanineChEBI
N7-Methylguaninehmdb
Chemical FormulaC6H7N5O
IUPAC name2-amino-7-methyl-6,7-dihydro-3H-purin-6-one
InChI IdentifierInChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)
InChI KeyFZWGECJQACGGTI-UHFFFAOYSA-N
Isomeric SMILESCN1C=NC2=C1C(=O)N=C(N)N2
Average Molecular Weight165.1527
Monoisotopic Molecular Weight165.065059871
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
  • Aminopyrimidine
  • Pyrimidone
  • N-substituted imidazole
  • Pyrimidine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Vinylogous amide
  • Azacycle
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Amine
  • Organopnictogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logPNot Available
Experimental Water SolubilityNot Available
Melting PointNot Available
Foods of Origin
FoodContent Range AverageReference
FoodReference
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity Available1 to 2 mg
Delivery Time2 weeks
Storage Formpowder
Storage ConditionsRT
StabilityNot Available
Purityunknown
Spectra
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Augustin ScalbertInternational Agency for Research on Cancer (IARC), Biomarkers Group, 150 cours Albert Thomas, Lyon, FR, 69372scalberta@iarc.fr
Commercial Vendors
Cayman Chemical 18161
Toronto Research Chemicals M311790