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Hydroxy Bosentan-d4

CAT: 1596-AR-B01906-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-B01906-01Size:10 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1065472-91-4
Synonyms
4- (2-Hydroxy-1,1-dimethylethyl) -N-[6- (2-hydroxyethoxy-d4) -5- (2-methoxyphenoxy) [2,2'-bipyrimidin]-4-yl]-benzenesulfonamide; Ro 48-8634-d4; Ro 48-5033-d4
Molecular Formula
C27H25N5O7SD4
Molecular Weight
571.65
API Name
Bosentan

Chemical Information

Hydroxy Bosentan-d4
CAS Number1065472-91-4
PubChem CID59818143
IUPAC Name4-(1-hydroxy-2-methylpropan-2-yl)-N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)pyrimidin-4-yl]benzenesulfonamide
Molecular FormulaC27H29N5O7S
Molecular Weight571.6
XLogP2.6
Topological Polar Surface Area174
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count12
Heavy Atom Count40
Formal Charge0
Complexity862
SMILES
[2H]C([2H])(C([2H])([2H])OC1=NC(=NC(=C1OC2=CC=CC=C2OC)NS(=O)(=O)C3=CC=C(C=C3)C(C)(C)CO)C4=NC=CC=N4)O
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)/i15D2,16D2
InChIKey
FAJQMBCLPZWTQJ-ONNKGWAKSA-N
Chemical Structure
2D Structure
2D structure of Hydroxy Bosentan-d4
CAS: 1065472-91-4
CID: 59818143
Formula: C27H29N5O7S
MW: 571.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight571.6
XLogP32.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count12
Exact Mass571.20387644
Monoisotopic Mass571.20387644
Topological Polar Surface Area174 Ų
Heavy Atom Count40
Formal Charge0
Complexity862
Isotope Atom Count4
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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