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CHEBI:31822 - mercaptopurine hydrate

ChEBI IDCHEBI:31822
ChEBI Namemercaptopurine hydrate
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC5H4N4S.H2O
Net Charge0
Average Mass170.197
Monoisotopic Mass170.02623
SMILESO.S=c1ncnc2ncnc12
InChIInChI=1S/C5H4N4S.H2O/c10-5-3-4(7-1-6-3)8-2-9-5;/h1-2H,(H2,6,7,8,9,10);1H2
InChIKeyWFFQYWAAEWLHJC-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
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  Source
Mercaptopurine hydrateKEGG COMPOUND
1,7-dihydro-6H-purine-6-thione hydrateChEBI
1,7-dihydro-6H-purine-6-thione monohydrateChEBI
mercaptopurine monohydrateChEBI
6-Mercaptopurine hydrateChemIDplus
6-Mercaptopurine monohydrateChemIDplus
Manual XrefsDatabases
D00161KEGG DRUG
DB01033DrugBank
US2721866Patent
Registry NumbersSources
Beilstein:10466538Beilstein
CAS:6112-76-1KEGG COMPOUND
CAS:6112-76-1ChemIDplus