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CHEBI:68449 - 1,7-dimethyluric acid

ChEBI IDCHEBI:68449
ChEBI Name1,7-dimethyluric acid
Stars
DefinitionAn oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by methyl groups at N-1 and N-7. It is a metabolite of caffeine and is often found in human urine samples.
Last Modified12 October 2016
Submittermwilliams
DownloadsMolfile
FormulaC7H8N4O3
Net Charge0
Average Mass196.166
Monoisotopic Mass196.05964
SMILESCn1c(=O)nc2nc(=O)n(C)c2c1=O
InChIInChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)
InChIKeyNOFNCLGCUJJPKU-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) - PubMed (19425150) Source: BioModels - MODEL1507180067
Roles Classification
Biological Roles:
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
ChEBI Ontology
Outgoing Relation(s)
1,7-dimethyluric acid (CHEBI:68449) has functional parent 7,9-dihydro-1H-purine-2,6,8(3H)-trione (CHEBI:17775)
1,7-dimethyluric acid (CHEBI:68449) has role human xenobiotic metabolite (CHEBI:76967)
1,7-dimethyluric acid (CHEBI:68449) has role mouse metabolite (CHEBI:75771)
1,7-dimethyluric acid (CHEBI:68449) is a oxopurine (CHEBI:25810)
1,7-dimethyluric acid (CHEBI:68449) is conjugate acid of 1,7-dimethylurate anion (CHEBI:133727)
Incoming Relation(s)
1,7-dimethylurate anion (CHEBI:133727) is conjugate base of 1,7-dimethyluric acid (CHEBI:68449)
IUPAC Name 
1,7-dimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione
Manual XrefsDatabases
CPD-12483MetaCyc
C16356KEGG COMPOUND
HMDB0011103HMDB
Registry NumbersSources
Reaxys:219682Reaxys
CAS:33868-03-0ChemIDplus
CAS:33868-03-0KEGG COMPOUND
Citations