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    CAS 134790-39-9

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 134790-39-9, (2r,3r,5r)-5-(4-amino-2-oxopyrimidin-1(2h)-yl)-2-((benzoyloxy)methyl)-4,4-difluorotetrahydrofuran-3-yl benzoate, 2'-deoxy-3',5'-di-o-benzoyl-2',2'-difluorocytidine, Cytidine, 2'-deoxy-2',2'-difluoro-, 3',5'-dibenzoate, [(2r,3r,5r)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate, Schembl17841790
    Molecular Formula
    C23H19F2N3O6
    Molecular Weight
    471.4  g/mol
    InChI Key
    ZPUUYUUQQGBHBU-HGHGUNKESA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
    2.1.2 InChI
    InChI=1S/C23H19F2N3O6/c24-23(25)18(34-20(30)15-9-5-2-6-10-15)16(13-32-19(29)14-7-3-1-4-8-14)33-21(23)28-12-11-17(26)27-22(28)31/h1-12,16,18,21H,13H2,(H2,26,27,31)/t16-,18-,21-/m1/s1
    2.1.3 InChI Key
    ZPUUYUUQQGBHBU-HGHGUNKESA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)C(=O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)(F)F)OC(=O)C4=CC=CC=C4
    2.1.5 Isomeric SMILES
    C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C([C@@H](O2)N3C=CC(=NC3=O)N)(F)F)OC(=O)C4=CC=CC=C4
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 134790-39-9

    2. (2r,3r,5r)-5-(4-amino-2-oxopyrimidin-1(2h)-yl)-2-((benzoyloxy)methyl)-4,4-difluorotetrahydrofuran-3-yl Benzoate

    3. 2'-deoxy-3',5'-di-o-benzoyl-2',2'-difluorocytidine

    4. Cytidine, 2'-deoxy-2',2'-difluoro-, 3',5'-dibenzoate

    5. [(2r,3r,5r)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4,4-difluorooxolan-2-yl]methyl Benzoate

    6. Schembl17841790

    7. Dtxsid801218985

    8. 134790-40-2

    9. Amy38980

    10. Zinc21982275

    11. Akos015900585

    12. H11779

    13. (2r,3r,5r)-5-(4-amino-2-oxopyrimidin-1(2h)-yl)-2-((benzoyloxy)methyl)-4,4-difluorotetrahydrofuran-3-ylbenzoate

    14. (2r,3r,5r)-5-(4-amino-2-oxopyrimidin-1(2h)-yl)-2-(benzoyloxymethyl)-4,4-difluorotetrahydrofuran-3-yl Benzoate

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 471.4 g/mol
    Molecular Formula C23H19F2N3O6
    XLogP32.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count8
    Exact Mass471.12419166 g/mol
    Monoisotopic Mass471.12419166 g/mol
    Topological Polar Surface Area121 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity852
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1