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caffeine (CHEBI:27732)

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ChEBI Name caffeine
ChEBI ID CHEBI:27732
Last Modified 17 October 2009
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:3295, CHEBI:116485, CHEBI:22982, CHEBI:41472

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InChI
InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChIKey
InChIKey=RYYVLZVUVIJVGH-UHFFFAOYAW
SMILES
Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Formula Source
C8H10N4O2 KEGG COMPOUND
Charge 0
Mass 194.19076
ChEBI Ontology
Tree view
Outgoing caffeine (CHEBI:27732) has role central nervous system stimulant (CHEBI:35337)
caffeine (CHEBI:27732) has role ryanodine receptor modulator (CHEBI:38809)
caffeine (CHEBI:27732) is a trimethylxanthine (CHEBI:27134)
caffeine (CHEBI:27732) has role mutagen (CHEBI:25435)
Incoming caffeine monohydrate (CHEBI:31332) has part caffeine (CHEBI:27732)
8-(3-chlorostyryl)caffeine (CHEBI:53115) has functional parent caffeine (CHEBI:27732)
IUPAC Name
1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
Synonyms Sources
1,3,7-trimethyl-2,6-dioxopurine ChemIDplus
1,3,7-trimethylpurine-2,6-dione IUPHAR
1,3,7-trimethylxanthine NIST Chemistry WebBook
1-methyltheobromine ChemIDplus
3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion NIST Chemistry WebBook
7-methyltheophylline NIST Chemistry WebBook
anhydrous caffeine KEGG DRUG
cafeína ChemIDplus
caféine ChEBI
CAFFEINE MSDchem
Caffeine KEGG COMPOUND
Coffein ChemIDplus
guaranine IUPHAR
Koffein ChemIDplus
mateína ChemIDplus
methyltheobromine IUPHAR
teína ChEBI
Thein ChemIDplus
theine NIST Chemistry WebBook
Database Links Databases
C07481 KEGG COMPOUND
CFF MSDchem
D00528 KEGG DRUG
DB00201 DrugBank
116485 ChEMBL
Registry Numbers Types Sources
103040 Gmelin Registry Number Gmelin
17705 Beilstein Registry Number Beilstein
58-08-2 CAS Registry Number KEGG COMPOUND
58-08-2 CAS Registry Number NIST Chemistry WebBook
58-08-2 CAS Registry Number ChemIDplus
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