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CHEBI:25858 - 1,7-dimethylxanthine

Default Structure
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:
human blood serum metabolite  Any metabolite (endogenous or exogenous) found in human blood serum samples.
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).
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
3,7-Dihydro-1,7-dimethyl-1H-purine-2,6-dioneChemIDplus
ParaxanthineKEGG COMPOUND
p-XanthineChemIDplus
UniProt Name  Source
1,7-dimethylxanthineUniProt
Manual XrefsDatabases
1-7-DIMETHYLXANTHINEMetaCyc
C13747KEGG COMPOUND
HMDB0001860HMDB
LSM-20962LINCS
ParaxanthineWikipedia
Registry NumbersSources
Reaxys:197907Reaxys
CAS:611-59-6ChemIDplus
CAS:611-59-6KEGG COMPOUND
Citations