CHEBI:31300 - bosentan hydrate

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ChEBI Name bosentan hydrate
ChEBI ID CHEBI:31300
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formulae C27H29N5O6S.H2O
C27H31N5O7S
Net Charge 0
Average Mass 569.63054
Monoisotopic Mass 569.19442
InChI InChI=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
InChIKey SXTRWVVIEPWAKM-UHFFFAOYSA-N
SMILES O.COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCO)-c1ncccn1
ChEBI Ontology
Outgoing 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 Xrefs Databases
D01227 KEGG DRUG
DB00559 DrugBank
View more database links
Registry Number Type Source
157212-55-0 CAS Registry Number ChemIDplus
Last Modified
20 January 2009