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CHEBI:25858 - 1,7-dimethylxanthine

ChEBI IDCHEBI:25858
ChEBI Name1,7-dimethylxanthine
Stars
DefinitionA dimethylxanthine having the two methyl groups located at positions 1 and 7. It is a metabolite of caffeine and theobromine in animals.
Secondary ChEBI IDCHEBI:34067
Last Modified25 February 2016
DownloadsMolfile
FormulaC7H8N4O2
Net Charge0
Average Mass180.167
Monoisotopic Mass180.06473
SMILESCn1c(=O)nc2ncn(C)c2c1=O
InChIInChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
InChIKeyQUNWUDVFRNGTCO-UHFFFAOYSA-N
Wikipedia
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood serum (BTO:0000133) MetaboLights (MTBLS90)
Mus musculus (ncbitaxon:10090) - PubMed (19425150) Source: BioModels - MODEL1507180067
Roles Classification
Biological Roles:
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
human blood serum metabolite  Any metabolite (endogenous or exogenous) found in human blood serum samples.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Application:
central nervous system stimulant  Any drug that enhances the activity of the central nervous system.
ChEBI Ontology
Outgoing Relation(s)
1,7-dimethylxanthine (CHEBI:25858) has role central nervous system stimulant (CHEBI:35337)
1,7-dimethylxanthine (CHEBI:25858) has role human blood serum metabolite (CHEBI:85234)
1,7-dimethylxanthine (CHEBI:25858) has role human xenobiotic metabolite (CHEBI:76967)
1,7-dimethylxanthine (CHEBI:25858) has role mouse metabolite (CHEBI:75771)
1,7-dimethylxanthine (CHEBI:25858) is a dimethylxanthine (CHEBI:23818)
IUPAC Name 
1,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Synonyms  Source
1,7-DimethylxanthineKEGG COMPOUND
ParaxanthineKEGG COMPOUND
p-XanthineChemIDplus
3,7-Dihydro-1,7-dimethyl-1H-purine-2,6-dioneChemIDplus
UniProt Name  Source
1,7-dimethylxanthineUniProt
Manual XrefsDatabases
C13747KEGG COMPOUND
1-7-DIMETHYLXANTHINEMetaCyc
HMDB0001860HMDB
ParaxanthineWikipedia
LSM-20962LINCS
Registry NumbersSources
Reaxys:197907Reaxys
CAS:611-59-6KEGG COMPOUND
CAS:611-59-6ChemIDplus
Citations