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 Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formulae C8H10N4O2.H2O C8H12N4O3 Net Charge 0 Average Mass 212.20604 Monoisotopic Mass 212.09094 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