Showing metabocard for 3-Methyluric acid (BMDB0001970)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:49:19 UTC
Update Date2020-05-11 20:22:55 UTC
BMDB IDBMDB0001970
Secondary Accession Numbers
  • BMDB01970
Metabolite Identification
Common Name3-Methyluric acid
Description3-Methyluric acid, also known as 3-methylate, belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. Based on a literature review a small amount of articles have been published on 3-Methyluric acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-MethylateGenerator
3-Methylic acidGenerator
3-Methyl-2,6,8-trioxopurineHMDB
3-Methyl-7,9-dihydro-3H-purine-2,6,8-trioneHMDB
3-MethylurateHMDB
4,9-dihydro-3-Methyl-1H-purine-2,6,8(3H)-trioneHMDB
Chemical FormulaC6H6N4O3
Average Molecular Weight182.1368
Monoisotopic Molecular Weight182.043990078
IUPAC Name3-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
Traditional Name3-methyluric acid
CAS Registry Number605-99-2
SMILES
CN1C2=C(NC(=O)N2)C(=O)NC1=O
InChI Identifier
InChI=1S/C6H6N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h1H3,(H2,7,8,12)(H,9,11,13)
InChI KeyODCYDGXXCHTFIR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct ParentXanthines
Alternative Parents
Substituents
  • Xanthine
  • 6-oxopurine
  • Purinone
  • Alkaloid or derivatives
  • Pyrimidone
  • Pyrimidine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Vinylogous amide
  • Lactam
  • Urea
  • 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
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point> 350 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.054 mg/mL at 25 °CNot Available
LogP-1.08GASPARI,F & BONATI,M (1987)
Predicted Properties
PropertyValueSource
logP-1ALOGPS
logP-1.3ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)7.66ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area90.54 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity50.53 m³·mol⁻¹ChemAxon
Polarizability15.62 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
KidneyExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
LiverExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0001970
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022770
KNApSAcK IDNot Available
Chemspider ID11311
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11804
PDB IDNot Available
ChEBI ID149031
References
Synthesis ReferenceBiltz, Heinrich; Heyn, Myron. 3-Methyluric acid. Berichte der Deutschen Chemischen Gesellschaft [Abteilung] B: Abhandlungen (1919), 52B 768-84.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available