Cas no 1065472-91-4 (Hydroxy Bosentan-d4)

Hydroxy Bosentan-d4 structure
Hydroxy Bosentan-d4 structure
Product Name:Hydroxy Bosentan-d4
CAS No:1065472-91-4
MF:C27H29N5O7S
MW:571.638111829758
CID:824178
PubChem ID:59818143
Update Time:2025-04-19

Hydroxy Bosentan-d4 Chemical and Physical Properties

Names and Identifiers

    • Hydroxy Bosentan-d4
    • 4-(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
    • Ro 48-5033-d4
    • Ro 48-8634-d4
    • CS-0376967
    • 1065472-91-4
    • DTXSID90733077
    • SCHEMBL14026702
    • N-[6-{[2-Hydroxy(~2~H_4_)ethyl]oxy}-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]-4-(1-hydroxy-2-methylpropan-2-yl)benzene-1-sulfonamide
    • HY-121385S1
    • 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
    • InChI Key: FAJQMBCLPZWTQJ-ONNKGWAKSA-N
    • SMILES: S(C1C=CC(=CC=1)C(C)(C)CO)(NC1C(=C(N=C(C2N=CC=CN=2)N=1)OC([2H])([2H])C([2H])([2H])O)OC1C=CC=CC=1OC)(=O)=O

Computed Properties

  • Exact Mass: 571.20400
  • Monoisotopic Mass: 571.20387644g/mol
  • Isotope Atom Count: 4
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 12
  • Heavy Atom Count: 40
  • Rotatable Bond Count: 12
  • Complexity: 862
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.6
  • Topological Polar Surface Area: 174?2

Experimental Properties

  • Melting Point: 124-127°C
  • PSA: 174.26000
  • LogP: 4.33010

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