Showing metabocard for 1-Methylguanine (BMDB0003282)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:03:27 UTC
Update Date2020-04-22 15:11:56 UTC
BMDB IDBMDB0003282
Secondary Accession Numbers
  • BMDB03282
Metabolite Identification
Common Name1-Methylguanine
Description1-Methylguanine belongs to the class of organic compounds known as 6-oxopurines. These are purines that carry a C=O group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Based on a literature review a significant number of articles have been published on 1-Methylguanine.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
N1-MethylguanineChEBI
1-Methyl-(8ci)-guanineHMDB
1-Methyl-guanineHMDB
RRNA containing N1-methylguanineHMDB
Chemical FormulaC6H7N5O
Average Molecular Weight165.1527
Monoisotopic Molecular Weight165.065059871
IUPAC Name2-amino-1-methyl-6,7-dihydro-1H-purin-6-one
Traditional Name2-amino-1-methyl-7H-purin-6-one
CAS Registry Number938-85-2
SMILES
CN1C(N)=NC2=C(NC=N2)C1=O
InChI Identifier
InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9)
InChI KeyRFLVMTUMFYRZCB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 6-oxopurines. These are purines that carry a C=O group at position 6. 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 Parent6-oxopurines
Alternative Parents
Substituents
  • 6-oxopurine
  • Pyrimidone
  • Pyrimidine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Vinylogous amide
  • Lactam
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxygen 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-0.88ALOGPS
logP-0.88ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)8.26ChemAxon
pKa (Strongest Basic)0.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area87.37 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.23 m³·mol⁻¹ChemAxon
Polarizability15.36 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 IDHMDB0003282
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014518
KNApSAcK IDC00055389
Chemspider ID63498
KEGG Compound IDC04152
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethylguanine
METLIN ID3778
PubChem Compound70315
PDB IDNot Available
ChEBI ID21803
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available