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CHEBI:31300 - bosentan hydrate

ChEBI IDCHEBI:31300
ChEBI Namebosentan hydrate
Stars
Last Modified20 January 2009
DownloadsMolfile
FormulaC27H29N5O6S.H2O
Net Charge0
Average Mass569.640
Monoisotopic Mass569.19442
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO.O
InChIInChI=1S/C27H29N5O6S.H2O/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24;/h5-15,33H,16-17H2,1-4H3,(H,30,31,32);1H2
InChIKeySXTRWVVIEPWAKM-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
bosentan hydrate (CHEBI:31300) has part bosentan (CHEBI:51450)
bosentan hydrate (CHEBI:31300) is a hydrate (CHEBI:35505)
IUPAC Name 
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl]benzenesulfonamide hydrate
Manual XrefsDatabases
D01227KEGG DRUG
DB00559DrugBank
Registry NumbersSources
CAS:157212-55-0ChemIDplus