Showing metabocard for 1,3-Dimethyluric acid (BMDB0001857)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:48:13 UTC
Update Date2020-05-11 20:22:43 UTC
BMDB IDBMDB0001857
Secondary Accession Numbers
  • BMDB01857
Metabolite Identification
Common Name1,3-Dimethyluric acid
Description1,3-Dimethyluric acid, also known as oxytheophylline or 1,3-dimethylate, 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 significant number of articles have been published on 1,3-Dimethyluric acid.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
OxytheophyllineChEBI
1,3-DimethylateGenerator
1,3-Dimethylic acidGenerator
1,3-DimethylurateHMDB
Chemical FormulaC7H8N4O3
Average Molecular Weight196.1634
Monoisotopic Molecular Weight196.059640142
IUPAC Name1,3-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
Traditional Name1,3-dimethyluric acid
CAS Registry Number944-73-0
SMILES
CN1C2=C(NC(=O)N2)C(=O)N(C)C1=O
InChI Identifier
InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)
InChI KeyOTSBKHHWSQYEHK-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 Point408 - 410 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.52 mg/mL at 18 °CNot Available
LogP-0.52GASPARI,F & BONATI,M (1987)
Predicted Properties
PropertyValueSource
logP-0.74ALOGPS
logP-1.1ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)7.74ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area81.75 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity55.42 m³·mol⁻¹ChemAxon
Polarizability17.74 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 IDHMDB0001857
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022712
KNApSAcK IDC00052097
Chemspider ID63527
KEGG Compound IDNot Available
BioCyc IDCPD-14118
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID2822
PubChem Compound70346
PDB IDNot Available
ChEBI ID68447
References
Synthesis ReferenceTaylor, Edward C.; Sowinski, Frank. Reaction of 6-amino- and 6-hydrazinopyrimidines with diethyl azodicarboxylate. New method for C-5 functionalization of pyrimidines. Journal of Organic Chemistry (1974), 39(7), 907-10.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available