CHEBI:62208 - 3-methyl-7H-xanthine

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ChEBI Name 3-methyl-7H-xanthine
ChEBI ID CHEBI:62208
ChEBI ASCII Name 3-methyl-7H-xanthine
Definition A 3-methylxanthine tautomer where the imidazole proton is located at the 7-position.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C6H6N4O2
Net Charge 0
Average Mass 166.13740
Monoisotopic Mass 166.049
InChI InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
InChIKey GMSNIKWWOQHZGF-UHFFFAOYSA-N
SMILES Cn1c2nc[nH]c2c(=O)[nH]c1=O
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via alkaloid )
animal metabolite
Any eukaryotic metabolite produced during a metabolic reaction in animals that include diverse creatures from sponges, insects to mammals.
(via 3-methylxanthine )
marine metabolite
Any metabolite produced during a metabolic reaction in marine macro- and microorganisms.
(via 3-methylxanthine )
human xenobiotic metabolite
Any human metabolite produced by metabolism of a xenobiotic compound in humans.
(via 3-methylxanthine )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 3-methyl-7H-xanthine (CHEBI:62208) has role metabolite (CHEBI:25212)
3-methyl-7H-xanthine (CHEBI:62208) is a 3-methylxanthine (CHEBI:62205)
3-methyl-7H-xanthine (CHEBI:62208) is tautomer of 3-methyl-9H-xanthine (CHEBI:62207)
Incoming 3-methyl-9H-xanthine (CHEBI:62207) is tautomer of 3-methyl-7H-xanthine (CHEBI:62208)
IUPAC Name
3-methyl-3,7-dihydro-1H-purine-2,6-dione
Synonyms Sources
3,7-dihydro-3-methyl-1H-purine-2,6-dione ChEBI
3-methyl-3,7(9)-dihydro-purine-2,6-dione ChEBI
3-methylxanthine UniProt
3-methylxanthine ChEBI
N1-demethyltheophylline ChEBI
Manual Xrefs Databases
3-METHYLXANTHINE MetaCyc
C16357 KEGG COMPOUND
HMDB0001886 HMDB
View more database links
Registry Numbers Types Sources
1076-22-8 CAS Registry Number KEGG COMPOUND
180944 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
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Last Modified
23 October 2015