CHEBI:31332 - caffeine monohydrate

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ChEBI Name caffeine monohydrate
ChEBI ID CHEBI:31332
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formulae C8H10N4O2.H2O
C8H12N4O3
Net Charge 0
Average Mass 212.20604
Monoisotopic Mass 212.091
InChI InChI=1S/C8H10N4O2.H2O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H2
InChIKey LCHGOKZNRDAXEK-UHFFFAOYSA-N
SMILES O.Cn1cnc2n(C)c(=O)n(C)c(=O)c12
ChEBI Ontology
Outgoing caffeine monohydrate (CHEBI:31332) has part caffeine (CHEBI:27732)
caffeine monohydrate (CHEBI:31332) is a hydrate (CHEBI:35505)
IUPAC Name
1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione hydrate
Synonym Source
3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrate ChemIDplus
Manual Xrefs Databases
D01453 KEGG DRUG
DB00201 DrugBank
View more database links
Registry Numbers Types Sources
4033904 Beilstein Registry Number Beilstein
5743-12-4 CAS Registry Number ChemIDplus
Last Modified
20 January 2009