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O-Deshydroxyethyl bosentan

CAT: 0804-HY-78096-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-78096-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
O-Deshydroxyethyl bosentan is a metabolite of Bosentan , which is a competitive and dual antagonist of endothelin-1 (ET) for the ETA and ETB receptors[1].
CAS Number
174227-14-6
UNSPSC
12352005
Hazard Statement
H361
Target
Endogenous Metabolite
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Smiles
O=S(C1=CC=C(C(C)(C)C)C=C1)(NC2=NC(C3=NC=CC=N3)=NC(O)=C2OC4=CC=CC=C4OC)=O
Molecular Formula
C25H25N5O5S
Molecular Weight
507.56
Precautions
P280-P405-P501
References & Citations
[1]Jadhav, S.A, et al. Stability-Indicating Gradient RP-LC Method for the Determination of Process and Degradation Impurities in Bosentan Monohydrate: An Endothelin Receptor Antagonist. 2011, 141–149.
Shipping Conditions
Room temperature
Scientific Category
Reference compound2
Clinical Information
No Development Reported

Chemical Information

o-Deshydroxyethyl bosentan
CAS Number174227-14-6
PubChem CID135870740
IUPAC Name4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-oxo-2-pyrimidin-2-yl-1H-pyrimidin-4-yl]benzenesulfonamide
Molecular FormulaC25H25N5O5S
Molecular Weight507.6
XLogP3.7
Topological Polar Surface Area140
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count36
Formal Charge0
Complexity954
SMILES
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=O)NC(=N2)C3=NC=CC=N3)OC4=CC=CC=C4OC
InChI
InChI=1S/C25H25N5O5S/c1-25(2,3)16-10-12-17(13-11-16)36(32,33)30-21-20(35-19-9-6-5-8-18(19)34-4)24(31)29-23(28-21)22-26-14-7-15-27-22/h5-15H,1-4H3,(H2,28,29,30,31)
InChIKey
REEANFGHAAWSIZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of o-Deshydroxyethyl bosentan
CAS: 174227-14-6
CID: 135870740
Formula: C25H25N5O5S
MW: 507.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight507.6
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass507.15764009
Monoisotopic Mass507.15764009
Topological Polar Surface Area140 Ų
Heavy Atom Count36
Formal Charge0
Complexity954
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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