CHEBI:48991 - 7-methylxanthine

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ChEBI Name 7-methylxanthine
ChEBI ID CHEBI:48991
Definition An oxopurine that is xanthine in which the hydrogen attached to the nitrogen at position 7 is replaced by a methyl group. It is an intermediate metabolite in the synthesis of caffeine.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C6H6N4O2
Net Charge 0
Average Mass 166.13760
Monoisotopic Mass 166.04908
InChI InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
InChIKey PFWLFWPASULGAN-UHFFFAOYSA-N
SMILES Cn1cnc2[nH]c(=O)[nH]c(=O)c12
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Source: BioModels - MODEL1507180067 See: PubMed
Theobroma cacao (NCBI:txid3641) See: PubMed
Roles Classification
Biological Role(s): mouse metabolite
Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
human xenobiotic metabolite
Any human metabolite produced by metabolism of a xenobiotic compound in humans.
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via alkaloid )
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ChEBI Ontology
Outgoing 7-methylxanthine (CHEBI:48991) has functional parent 7H-xanthine (CHEBI:48517)
7-methylxanthine (CHEBI:48991) has role human xenobiotic metabolite (CHEBI:76967)
7-methylxanthine (CHEBI:48991) has role mouse metabolite (CHEBI:75771)
7-methylxanthine (CHEBI:48991) has role plant metabolite (CHEBI:76924)
7-methylxanthine (CHEBI:48991) is a oxopurine (CHEBI:25810)
7-methylxanthine (CHEBI:48991) is a purine alkaloid (CHEBI:26385)
IUPAC Name
7-methyl-3,7-dihydro-1H-purine-2,6-dione
Synonyms Sources
3,7-dihydro-7-methyl-1H-purine-2,6-dione NIST Chemistry WebBook
7-Methylxanthin ChemIDplus
7-methylxanthine UniProt
Heteroxanthin ChemIDplus
Heteroxanthine ChemIDplus
Manual Xrefs Databases
7-METHYLXANTHINE MetaCyc
C00007326 KNApSAcK
C16353 KEGG COMPOUND
HMDB0001991 HMDB
View more database links
Registry Numbers Types Sources
171027 Reaxys Registry Number Reaxys
171027 Beilstein Registry Number Beilstein
552-62-5 CAS Registry Number NIST Chemistry WebBook
552-62-5 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
11712316 PubMed citation Europe PMC
18068204 PubMed citation Europe PMC
4196487 PubMed citation Europe PMC
Last Modified
27 January 2016