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    CAS 161599-46-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 161599-46-8, 5'-deoxy-2',3'-di-o-acetyl-5-fluorocytidine, Cytidine, 5'-deoxy-5-fluoro-, 2',3'-diacetate, Q6ktk8kqr2, [(2r,3r,4r,5r)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate, 2,3-di-o-acetyl-5-deoxy-5-fuluro-d-cytidine
    Molecular Formula
    C13H16FN3O6
    Molecular Weight
    329.28  g/mol
    InChI Key
    NWJBWNIUGNXJGO-RPULLILYSA-N
    FDA UNII
    Q6KTK8KQR2
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2R,3R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
    2.1.2 InChI
    InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1
    2.1.3 InChI Key
    NWJBWNIUGNXJGO-RPULLILYSA-N
    2.1.4 Canonical SMILES
    CC1C(C(C(O1)N2C=C(C(=NC2=O)N)F)OC(=O)C)OC(=O)C
    2.1.5 Isomeric SMILES
    C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=NC2=O)N)F)OC(=O)C)OC(=O)C
    2.2 Other Identifiers
    2.2.1 UNII
    Q6KTK8KQR2
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 161599-46-8

    2. 5'-deoxy-2',3'-di-o-acetyl-5-fluorocytidine

    3. Cytidine, 5'-deoxy-5-fluoro-, 2',3'-diacetate

    4. Q6ktk8kqr2

    5. [(2r,3r,4r,5r)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] Acetate

    6. 2,3-di-o-acetyl-5-deoxy-5-fuluro-d-cytidine

    7. 2', 3'-di-o-acetyl-5'-deoxy-5-fluoro-d-cytidine

    8. 2',3'-di-o-acetyl-5'-deoxy-5-fluoro-d-cytidine

    9. 1-(2,3-di-o-acetyl-5-deoxy-beta-d-ribofuranosyl)-4-amino-5-fluoropyrimidin-2(1h)-one

    10. Unii-q6ktk8kqr2

    11. Mfcd07369302

    12. C13h16fn3o6

    13. 2'',3''-di-o-acetyl-5''-deoxy-5-fuluro-d-cytidine

    14. Ec 605-260-4

    15. Schembl935809

    16. Dtxsid40167207

    17. Act05300

    18. Zinc19616026

    19. Akos015966242

    20. Gs-3732

    21. 2,3-di-o-acetyl-5-deoxy-5-fluorocytidine

    22. 2,3-di-o-acetyl-5-deoxy-5-fulurocytidine

    23. 5-deoxy-2,3-di-o-acetyl-5-fluorocytidine

    24. Cs-0158243

    25. 2',3'-di-o-acetyl-5'-deoxy-5-fluoro-cytidine

    26. 599d468

    27. A810277

    28. W-60381

    29. Q63398171

    30. (2r,3r,4r,5r)-2-(4-amino-5-fluoro-2-oxopyrimidin-1(2h)-yl)-5-methyl-tetrahydrofuran-3,4-diyl Diacetate

    31. (2r,3r,4r,5r)-4-(acetyloxy)-5-(4-amino-5-fluoro-2-oxo-1,2-dihydropyrimidin-1-yl)-2-methyloxolan-3-yl Acetate

    2.4 Create Date
    2006-10-27
    3 Chemical and Physical Properties
    Molecular Weight 329.28 g/mol
    Molecular Formula C13H16FN3O6
    XLogP3-0.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count5
    Exact Mass329.10231340 g/mol
    Monoisotopic Mass329.10231340 g/mol
    Topological Polar Surface Area121 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity605
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1