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CHEBI:31332 - caffeine monohydrate

ChEBI IDCHEBI:31332
ChEBI Namecaffeine monohydrate
Stars
Last Modified20 January 2009
DownloadsMolfile
FormulaC8H10N4O2.H2O
Net Charge0
Average Mass212.209
Monoisotopic Mass212.09094
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=O.O
InChIInChI=1S/C8H10N4O2.H2O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H2
InChIKeyLCHGOKZNRDAXEK-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
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 monohydrateChemIDplus
Manual XrefsDatabases
D01453KEGG DRUG
DB00201DrugBank
Registry NumbersSources
Beilstein:4033904Beilstein
CAS:5743-12-4ChemIDplus