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    CAS 885477-83-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 885477-83-8, [[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]methyl]triphenylphosphonium bromide, [4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl-triphenylphosphanium;bromide, ((4-(4-fluorophenyl)-6-isopropyl-2-(n-methylmethylsulfonamido)-pyrimidin-5-yl)methyl)triphenylphosphonium bromide, Phosphonium, [[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]methyl]triphenyl-, bromide, Rosuvastatin triphenylphosphonium bromide
    Molecular Formula
    C34H34BrFN3O2PS
    Molecular Weight
    678.6  g/mol
    InChI Key
    GGEHQGAHLWFTET-UHFFFAOYSA-M
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl-triphenylphosphanium;bromide
    2.1.2 InChI
    InChI=1S/C34H34FN3O2PS.BrH/c1-25(2)32-31(33(26-20-22-27(35)23-21-26)37-34(36-32)38(3)42(4,39)40)24-41(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30;/h5-23,25H,24H2,1-4H3;1H/q+1;/p-1
    2.1.3 InChI Key
    GGEHQGAHLWFTET-UHFFFAOYSA-M
    2.1.4 Canonical SMILES
    CC(C)C1=NC(=NC(=C1C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=C(C=C5)F)N(C)S(=O)(=O)C.[Br-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 885477-83-8

    2. [[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]methyl]triphenylphosphonium Bromide

    3. [4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl-triphenylphosphanium;bromide

    4. ((4-(4-fluorophenyl)-6-isopropyl-2-(n-methylmethylsulfonamido)-pyrimidin-5-yl)methyl)triphenylphosphonium Bromide

    5. Phosphonium, [[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]methyl]triphenyl-, Bromide

    6. Rosuvastatin Triphenylphosphonium Bromide

    7. Schembl426278

    8. Amy3281

    9. Dtxsid70459687

    10. Bcp10930

    11. Mfcd12911893

    12. Akos015896420

    13. [4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl-triphenylphosphanium,bromide

    14. Ac-30583

    15. Phosphonium, [[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]me

    16. Cs-0154307

    17. Ft-0656492

    18. A24856

    19. D82377

    20. ((4-(4-fluorophenyl)-6-isopropyl-2-(n-methylmethylsulfonamido)pyrimidin-5-yl)methyl)triphenylphosphoniumbromide

    21. {[4-(4-fluorophenyl)-2-[(methanesulfonyl)(methyl)amino]-6-(propan-2-yl)pyrimidin-5-yl]methyl}(triphenyl)phosphanium Bromide

    22. Triphenyl[4-(4-fluorophenyl)-6-isopropyl-2-[(2-n-methyl-n-methylsulfonyl)amino]pyrimidine-5-yl-methyl]phosphine Bromine

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 678.6 g/mol
    Molecular Formula C34H34BrFN3O2PS
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count9
    Exact Mass677.12768 g/mol
    Monoisotopic Mass677.12768 g/mol
    Topological Polar Surface Area71.5 Ų
    Heavy Atom Count43
    Formal Charge0
    Complexity889
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2