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    CAS 817204-32-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 817204-32-3, Cytidine, n-benzoyl-2'-deoxy-2'-fluoro-2'-methyl-, 3',5'-dibenzoate, (2'r)-, (2'r)-n-benzoyl-2'-deoxy-2'-fluoro-2'-methylcytidine 3',5'-dibenzoate, (2'r)-n-benzoyl-2'-deoxy-2'-fluoro-2'-methyl-3',5'-dibenzoate cytidine, [(2r,3r,4r,5r)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate, N4,3',5'-tri-o-benzoyl-2'-deoxy-2'-fluoro-2'-c-methylcytidine
    Molecular Formula
    C31H26FN3O7
    Molecular Weight
    571.6  g/mol
    InChI Key
    MXEQSUUFNWPUJH-RDWHIKKYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
    2.1.2 InChI
    InChI=1S/C31H26FN3O7/c1-31(32)25(42-28(38)22-15-9-4-10-16-22)23(19-40-27(37)21-13-7-3-8-14-21)41-29(31)35-18-17-24(34-30(35)39)33-26(36)20-11-5-2-6-12-20/h2-18,23,25,29H,19H2,1H3,(H,33,34,36,39)/t23-,25-,29-,31-/m1/s1
    2.1.3 InChI Key
    MXEQSUUFNWPUJH-RDWHIKKYSA-N
    2.1.4 Canonical SMILES
    CC1(C(C(OC1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)F
    2.1.5 Isomeric SMILES
    C[C@]1([C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 817204-32-3

    2. Cytidine, N-benzoyl-2'-deoxy-2'-fluoro-2'-methyl-, 3',5'-dibenzoate, (2'r)-

    3. (2'r)-n-benzoyl-2'-deoxy-2'-fluoro-2'-methylcytidine 3',5'-dibenzoate

    4. (2'r)-n-benzoyl-2'-deoxy-2'-fluoro-2'-methyl-3',5'-dibenzoate Cytidine

    5. [(2r,3r,4r,5r)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl Benzoate

    6. N4,3',5'-tri-o-benzoyl-2'-deoxy-2'-fluoro-2'-c-methylcytidine

    7. Cytidine,n-benzoyl-2'-deoxy-2'-fluoro-2'-methyl-,3',5'-dibenzoate,(2'r)-

    8. [(2r,3r,4r,5r)-5-(4-benzamido-2-oxo-1,2-dihydropyrimidin-1-yl)-3-(benzoyloxy)-4-fluoro-4-methyloxolan-2-yl]methyl Benzoate

    9. Mfcd23106344

    10. C31h26fn3o7

    11. Sofosbuvir Int 2

    12. Schembl12202843

    13. Ammd00044

    14. Dtxsid901144030

    15. Cs-m3033

    16. Fd9071

    17. Zinc97972384

    18. Akos025290708

    19. Am85920

    20. Ds-7573

    21. Pb38796

    22. Cytidine, N-benzoyl-2'-deoxy-2'-fluoro-2'-methyl-, 3',5'-dibenzoate,(2'r)-

    23. Ac-27671

    24. A854796

    25. 2'deoxy-2'fluoro-2'- Methyl-n-(phenylcarbonyl) Cytidine

    26. (2r)-n-benzoyl-2-deoxy-2-fluoro-2-methylcytidine 3,5-dibenzoate

    27. N,3'-o,5'-o-tribenzoyl-2'-fluoro-2'-c-methyl-2'-deoxycytidine

    28. (2r,3r,4r,5r)-5-(4-benzamido-2-oxopyrimidin-1(2h)-yl)-2-((benzoyloxy)methyl)-4-fluoro-4-methyltetrahydrofuran-3-ylbenzoate

    29. (2r,3r,4r,5r)-5-(4-benzamido-2-oxopyrimidin-1(2h)-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyltetrahydrofuran-3-yl Benzoate

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 571.6 g/mol
    Molecular Formula C31H26FN3O7
    XLogP34.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count10
    Exact Mass571.17547834 g/mol
    Monoisotopic Mass571.17547834 g/mol
    Topological Polar Surface Area124 Ų
    Heavy Atom Count42
    Formal Charge0
    Complexity1080
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1