Showing metabocard for 3-Methylguanine (BMDB0001566)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:47:45 UTC
Update Date2020-04-22 15:08:44 UTC
BMDB IDBMDB0001566
Secondary Accession Numbers
  • BMDB01566
Metabolite Identification
Common Name3-Methylguanine
Description3-Methylguanine 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 a significant number of articles have been published on 3-Methylguanine.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
N(3)-MethylguanineChEBI
2-Amino-3,7-dihydro-3-methyl-6H-purin-6-oneKegg
3-Methyl-guanineHMDB
7-dihydro-3-Methyl-2-amino-3-6H-purin-6-oneHMDB
7-dihydro-3-Methyl-2-amino-3-6H-purin-6-one (9ci)HMDB
N3-MethylguanineHMDB
3-MethylguanineMeSH
Chemical FormulaC6H7N5O
Average Molecular Weight165.1527
Monoisotopic Molecular Weight165.065059871
IUPAC Name2-amino-3-methyl-6,7-dihydro-3H-purin-6-one
Traditional NameN(3)-methylguanine
CAS Registry Number2958-98-7
SMILES
CN1C2=C(NC=N2)C(=O)N=C1N
InChI Identifier
InChI=1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12)
InChI KeyXHBSBNYEHDQRCP-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
  • Hydroxypyrimidine
  • Pyrimidine
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.9ALOGPS
logP-1.2ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)9.01ChemAxon
pKa (Strongest Basic)1.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area87.37 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.14 m³·mol⁻¹ChemAxon
Polarizability15.33 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0001566
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022693
KNApSAcK IDNot Available
Chemspider ID68771
KEGG Compound IDC02230
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethylguanine
METLIN IDNot Available
PubChem Compound76292
PDB IDNot Available
ChEBI ID27564
References
Synthesis ReferenceItaya, Taisuke; Shioyama, Chieko; Kagatani, Seiya. Improved synthesis of 3-methylguanine. Chemical & Pharmaceutical Bulletin (1982), 30(9), 3392-4.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available