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InChI=1S/CH4O/c1-2/h2H,1H3
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CHEBI:31300 - bosentan hydrate
Main
ChEBI Ontology
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ChEBI Name
bosentan hydrate
ChEBI ID
CHEBI:31300
Stars
This entity has been manually annotated by the ChEBI Team.
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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