Showing metabocard for 2-O-Methylcytosine (BMDB0004339)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:09:16 UTC
Update Date2020-04-22 15:13:44 UTC
BMDB IDBMDB0004339
Secondary Accession Numbers
  • BMDB04339
Metabolite Identification
Common Name2-O-Methylcytosine
Description2-O-Methylcytosine belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review a small amount of articles have been published on 2-O-Methylcytosine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-Amino-2-methoxypyrimidineChEBI
O-2-MethylcytosineChEBI
2-Methoxy-4-pyrimidinamineHMDB
2-Methoxy-pyrimidin-4-ylamineHMDB
O(2)MedcHMDB, MeSH
Chemical FormulaC5H7N3O
Average Molecular Weight125.1286
Monoisotopic Molecular Weight125.058911861
IUPAC Name2-methoxypyrimidin-4-amine
Traditional Name4-amino-2-methoxypyrimidine
CAS Registry Number3289-47-2
SMILES
COC1=NC=CC(N)=N1
InChI Identifier
InChI=1S/C5H7N3O/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3,(H2,6,7,8)
InChI KeyDHYLZDVDOQLEAQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentAminopyrimidines and derivatives
Alternative Parents
Substituents
  • Aminopyrimidine
  • Alkyl aryl ether
  • Imidolactam
  • Heteroaromatic compound
  • Azacycle
  • Ether
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.52ALOGPS
logP0.34ChemAxon
logS-0.23ALOGPS
pKa (Strongest Basic)4.91ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area61.03 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.15 m³·mol⁻¹ChemAxon
Polarizability12.07 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0004339
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023365
KNApSAcK IDNot Available
Chemspider ID141185
KEGG Compound IDNot Available
BioCyc IDCPD0-963
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound160679
PDB IDNot Available
ChEBI ID70854
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available