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Hydroxy bosentan

CAT: 0013-GTR19224773-03Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19224773-03Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Hydroxy bosentan (Ro 48-5033) is the primary active metabolite of the endothelin receptor antagonist bosentan, formed via hepatic CYP450 metabolism. It retains approximately 10-20% of the parent drug's pharmacological activity. This metabolite is utilized in research applications investigating bosentan's pharmacokinetics, metabolic pathways, and comparative efficacy in both in vitro and in vivo experimental models.
CAS Number
253688-60-7
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
O=S (=O) (NC=1N=C (N=C (OCCO) C1OC=2C=CC=CC2OC) C3=NC=CC=N3) C4=CC=C (C=C4) C (C) (C) CO
Molecular Formula
C27H29N5O7S
Molecular Weight
567.61
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Hydroxybosentan

structure in first source

CAS Number253688-60-7
PubChem CID6426755
IUPAC NameN-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
Molecular FormulaC27H29N5O7S
Molecular Weight567.6
XLogP2.6
Topological Polar Surface Area174
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count12
Heavy Atom Count40
Formal Charge0
Complexity862
SMILES
CC(C)(CO)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC=CC=C4OC
InChI
InChI=1S/C27H29N5O7S/c1-27(2,17-34)18-9-11-19(12-10-18)40(35,36)32-23-22(39-21-8-5-4-7-20(21)37-3)26(38-16-15-33)31-25(30-23)24-28-13-6-14-29-24/h4-14,33-34H,15-17H2,1-3H3,(H,30,31,32)
InChIKey
FAJQMBCLPZWTQJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hydroxybosentan
CAS: 253688-60-7
CID: 6426755
Formula: C27H29N5O7S
MW: 567.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight567.6
XLogP32.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count12
Exact Mass567.17876945
Monoisotopic Mass567.17876945
Topological Polar Surface Area174 Ų
Heavy Atom Count40
Formal Charge0
Complexity862
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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