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    CAS 66335-38-4

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 66335-38-4, Cytidine, 5'-deoxy-5-fluoro-, 5-fluoro-5'-deoxycytidine, 5'-dfcr, 4-amino-1-((2r,3r,4s,5r)-3,4-dihydroxy-5-methyltetrahydrofuran-2-yl)-5-fluoropyrimidin-2(1h)-one, 5'-deoxy-5-fluoro cytidine
    Molecular Formula
    C9H12FN3O4
    Molecular Weight
    245.21  g/mol
    InChI Key
    YSNABXSEHNLERR-ZIYNGMLESA-N
    FDA UNII
    8RWB05I6ON
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
    2.1.2 InChI
    InChI=1S/C9H12FN3O4/c1-3-5(14)6(15)8(17-3)13-2-4(10)7(11)12-9(13)16/h2-3,5-6,8,14-15H,1H3,(H2,11,12,16)/t3-,5-,6-,8-/m1/s1
    2.1.3 InChI Key
    YSNABXSEHNLERR-ZIYNGMLESA-N
    2.1.4 Canonical SMILES
    CC1C(C(C(O1)N2C=C(C(=NC2=O)N)F)O)O
    2.1.5 Isomeric SMILES
    C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=NC2=O)N)F)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    8RWB05I6ON
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 5'-dfcr

    2.3.2 Depositor-Supplied Synonyms

    1. 66335-38-4

    2. Cytidine, 5'-deoxy-5-fluoro-

    3. 5-fluoro-5'-deoxycytidine

    4. 5'-dfcr

    5. 4-amino-1-((2r,3r,4s,5r)-3,4-dihydroxy-5-methyltetrahydrofuran-2-yl)-5-fluoropyrimidin-2(1h)-one

    6. 5'-deoxy-5-fluoro Cytidine

    7. Cytidine, 5'-deoxy-5-fluoro

    8. Capecitabine Related Compound A

    9. 8rwb05i6on

    10. Chebi:80627

    11. 4-amino-1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one

    12. Unii-8rwb05i6on

    13. Mfcd07369278

    14. Capecitabine Related Compound A [usp]

    15. 5`-deoxy-5-fluorocytidine

    16. Schembl331944

    17. Chembl3244492

    18. Dtxsid00216543

    19. Zinc21302830

    20. Akos015840076

    21. Akos015896907

    22. Ac-4244

    23. Cs-w010254

    24. As-15620

    25. Capecitabine Related Compound A [usp-rs]

    26. 335f384

    27. Capecitabine Related Compound A [usp Impurity]

    28. Q27149675

    29. 4-amino-1-(5-deoxy-beta-d-ribofuranosyl)-5-fluoropyrimidin-2(1h)-one (5'-deoxy-5-fluorocytidine)

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 245.21 g/mol
    Molecular Formula C9H12FN3O4
    XLogP3-1.6
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count1
    Exact Mass245.08118403 g/mol
    Monoisotopic Mass245.08118403 g/mol
    Topological Polar Surface Area108 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity411
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1