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Bosentan Hydrate

CAT: 1410-M12244-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1410-M12244-01Size:25 mg
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Description
Bosentan is a competitive and dual antagonist of endothelin-1 at the endothelin-A (ET-A) and endothelin-B (ET-B) receptors.
CAS Number
157212-55-0
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
569.63
Molecular Formula
C₂₇H₃₁N₅O₇S
Notes
Research use only, not for human use.
Receptor
ET-B| ET-A

Chemical Information

Bosentan Monohydrate

Bosentan hydrate is a hydrate. It contains a bosentan.

CAS Number157212-55-0
PubChem CID185462
IUPAC Name4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide;hydrate
Molecular FormulaC27H31N5O7S
Molecular Weight569.6
Topological Polar Surface Area155
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Heavy Atom Count40
Formal Charge0
Complexity839
SMILES
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC=CC=C4OC.O
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
Chemical Structure
2D Structure
2D structure of Bosentan Monohydrate
CAS: 157212-55-0
CID: 185462
Formula: C27H31N5O7S
MW: 569.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight569.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Exact Mass569.19441952
Monoisotopic Mass569.19441952
Topological Polar Surface Area155 Ų
Heavy Atom Count40
Formal Charge0
Complexity839
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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