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Desmethyl Bosentan-d4

CAT: 0572-TRC-D291277-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D291277-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2748567-59-9
Synonyms
4-(1,1-Dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)[2,2’-bipyrimidin]-4-yl]benzenesulfonamide-d4; Ro 47-8634-d4;
Hazard Statement
No Data Available
Smiles
O=S(NC1=NC(C2=NC=CC=N2)=NC(OC([2H])([2H])C([2H])([2H])O)=C1OC3=C(C=CC=C3)O)(C4=CC=C(C=C4)C(C)(C)C)=O
Molecular Formula
C26H23D4N5O6S
Molecular Weight
541.62
InChI
InChI=1S/C26H27N5O6S/c1-26(2,3)17-9-11-18(12-10-17)38(34,35)31-22-21(37-20-8-5-4-7-19(20)33)25(36-16-15-32)30-24(29-22)23-27-13-6-14-28-23/h4-14,32-33H,15-16H2,1-3H3,(H,29,30,31)/i15D2,16D2
Additionnal Information
IUPAC name: 4-(tert-butyl)-N-(6-(2-hydroxyethoxy-1,1,2,2-d4)-5-(2-hydroxyphenoxy)-[2,2'-bipyrimidin]-4-yl)benzenesulfonamide
Shipping Conditions
Room Temperature

Chemical Information

Desmethyl Bosentan-d4
CAS Number2748567-59-9
PubChem CID171382105
IUPAC Name4-tert-butyl-N-[5-(2-hydroxyphenoxy)-2-pyrimidin-2-yl-6-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)pyrimidin-4-yl]benzenesulfonamide
Molecular FormulaC26H27N5O6S
Molecular Weight541.6
XLogP3.5
Topological Polar Surface Area165
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Heavy Atom Count38
Formal Charge0
Complexity823
SMILES
[2H]C([2H])(C([2H])([2H])OC1=NC(=NC(=C1OC2=CC=CC=C2O)NS(=O)(=O)C3=CC=C(C=C3)C(C)(C)C)C4=NC=CC=N4)O
InChI
InChI=1S/C26H27N5O6S/c1-26(2,3)17-9-11-18(12-10-17)38(34,35)31-22-21(37-20-8-5-4-7-19(20)33)25(36-16-15-32)30-24(29-22)23-27-13-6-14-28-23/h4-14,32-33H,15-16H2,1-3H3,(H,29,30,31)/i15D2,16D2
InChIKey
STTLKJGYAWXIPP-ONNKGWAKSA-N
Chemical Structure
2D Structure
2D structure of Desmethyl Bosentan-d4
CAS: 2748567-59-9
CID: 171382105
Formula: C26H27N5O6S
MW: 541.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight541.6
XLogP33.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Exact Mass541.19331176
Monoisotopic Mass541.19331176
Topological Polar Surface Area165 Ų
Heavy Atom Count38
Formal Charge0
Complexity823
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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RM-B191407-01Bosentan Hydroxymethyl O-Desmethyl Impurity
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