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    Radalbuvir

    INTERMEDIATES

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Gs-9669, Radalbuvir [inn], 273k4v0spc, 2-thiophenecarboxylic acid, 5-(3,3-dimethyl-1-butyn-1-yl)-3-((cis-4-hydroxy-4-((((3s)-tetrahydro-3-furanyl)oxy)methyl)cyclohexyl)(((1r)-4-methyl-3-cyclohexen-1-yl)carbonyl)amino)-, 1314795-11-3, Unii-273k4v0spc
    Molecular Formula
    C30H41NO6S
    Molecular Weight
    543.7  g/mol
    InChI Key
    MUICUPWICXUNRS-UVXQUXCMSA-N
    FDA UNII
    273K4V0SPC
    Radalbuvir has been used in trials studying the treatment of Chronic Hepatitis C, Chronic HCV Infection, and Chronic Hepatitis C Infection.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic acid
    2.1.2 InChI
    InChI=1S/C30H41NO6S/c1-20-5-7-21(8-6-20)27(32)31(25-17-24(11-13-29(2,3)4)38-26(25)28(33)34)22-9-14-30(35,15-10-22)19-37-23-12-16-36-18-23/h5,17,21-23,35H,6-10,12,14-16,18-19H2,1-4H3,(H,33,34)/t21-,22?,23-,30?/m0/s1
    2.1.3 InChI Key
    MUICUPWICXUNRS-UVXQUXCMSA-N
    2.1.4 Canonical SMILES
    CC1=CCC(CC1)C(=O)N(C2CCC(CC2)(COC3CCOC3)O)C4=C(SC(=C4)C#CC(C)(C)C)C(=O)O
    2.1.5 Isomeric SMILES
    CC1=CC[C@@H](CC1)C(=O)N(C2CCC(CC2)(CO[C@H]3CCOC3)O)C4=C(SC(=C4)C#CC(C)(C)C)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    273K4V0SPC
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Gs-9669

    2.3.2 Depositor-Supplied Synonyms

    1. Gs-9669

    2. Radalbuvir [inn]

    3. 273k4v0spc

    4. 2-thiophenecarboxylic Acid, 5-(3,3-dimethyl-1-butyn-1-yl)-3-((cis-4-hydroxy-4-((((3s)-tetrahydro-3-furanyl)oxy)methyl)cyclohexyl)(((1r)-4-methyl-3-cyclohexen-1-yl)carbonyl)amino)-

    5. 1314795-11-3

    6. Unii-273k4v0spc

    7. Radalbuvir [who-dd]

    8. Chembl3121539

    9. Schembl12444696

    10. Schembl15252929

    11. Schembl15252930

    12. Schembl19607380

    13. Dtxsid401028100

    14. Db12065

    15. Hy-16750

    16. Cs-0012349

    17. Q21098892

    18. 5-(3,3-dimethylbut-1-ynyl)-3-[[4-hydroxy-4-[[(3s)-tetrahydrofuran-3-yl]oxymethyl]cyclohexyl]-[(1r)-4-methylcyclohex-3-ene-1-carbonyl]amino]thiophene-2-carboxylic Acid

    2.4 Create Date
    2011-08-01
    3 Chemical and Physical Properties
    Molecular Weight 543.7 g/mol
    Molecular Formula C30H41NO6S
    XLogP34.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count9
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area125
    Heavy Atom Count38
    Formal Charge0
    Complexity966
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1