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> Main
CHEBI:31822 - mercaptopurine hydrate
Main
ChEBI Ontology
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ChEBI Name
mercaptopurine hydrate
ChEBI ID
CHEBI:31822
Stars
This entity has been manually annotated by the ChEBI Team.
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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-6
H
-purine-6-thione—water (1/1)
Synonyms
Sources
1,7-dihydro-6
H
-purine-6-thione hydrate
ChEBI
1,7-dihydro-6
H
-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