CHEBI:31822 - mercaptopurine hydrate

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ChEBI Name mercaptopurine hydrate
ChEBI ID CHEBI:31822
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formulae C5H4N4S.H2O
C5H6N4OS
Net Charge 0
Average Mass 170.19350
Monoisotopic Mass 170.02623
InChI InChI=1S/C5H4N4S.H2O/c10-5-3-4(7-1-6-3)8-2-9-5;/h1-2H,(H2,6,7,8,9,10);1H2
InChIKey WFFQYWAAEWLHJC-UHFFFAOYSA-N
SMILES O.S=c1[nH]cnc2nc[nH]c12
ChEBI Ontology
Outgoing mercaptopurine hydrate (CHEBI:31822) has part mercaptopurine (CHEBI:50667)
mercaptopurine hydrate (CHEBI:31822) is a hydrate (CHEBI:35505)
IUPAC Name
1,7-dihydro-6H-purine-6-thione—water (1/1)
Synonyms Sources
1,7-dihydro-6H-purine-6-thione hydrate ChEBI
1,7-dihydro-6H-purine-6-thione monohydrate ChEBI
6-Mercaptopurine hydrate ChemIDplus
6-Mercaptopurine monohydrate ChemIDplus
Mercaptopurine hydrate KEGG COMPOUND
mercaptopurine monohydrate ChEBI
Manual Xrefs Databases
D00161 KEGG DRUG
DB01033 DrugBank
US2721866 Patent
View more database links
Registry Numbers Types Sources
10466538 Beilstein Registry Number Beilstein
6112-76-1 CAS Registry Number KEGG COMPOUND
6112-76-1 CAS Registry Number ChemIDplus
Last Modified
28 July 2014