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    Also known as: 956483-02-6, Fv-100 free base, 0nj5f6d4u7, ((2r,3s,5r)-3-hydroxy-5-(2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3(2h)-yl)tetrahydrofuran-2-yl)methyl l-valinate, (s)-((2r,3s,5r)-3-hydroxy-5-(2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3(2h)-yl)tetrahydrofuran-2-yl)methyl 2-amino-3-methylbutanoate, [(2r,3s,5r)-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl (2s)-2-amino-3-methylbutanoate
    Molecular Formula
    C27H35N3O6
    Molecular Weight
    497.6  g/mol
    InChI Key
    FJRRWJMFUNGZBJ-RBVMOCNTSA-N
    FDA UNII
    0NJ5F6D4U7
    Valnivudine
    1 2D Structure

    Valnivudine

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2R,3S,5R)-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
    2.1.2 InChI
    InChI=1S/C27H35N3O6/c1-4-5-6-7-17-8-10-18(11-9-17)21-12-19-14-30(27(33)29-25(19)36-21)23-13-20(31)22(35-23)15-34-26(32)24(28)16(2)3/h8-12,14,16,20,22-24,31H,4-7,13,15,28H2,1-3H3/t20-,22+,23+,24-/m0/s1
    2.1.3 InChI Key
    FJRRWJMFUNGZBJ-RBVMOCNTSA-N
    2.1.4 Canonical SMILES
    CCCCCC1=CC=C(C=C1)C2=CC3=CN(C(=O)N=C3O2)C4CC(C(O4)COC(=O)C(C(C)C)N)O
    2.1.5 Isomeric SMILES
    CCCCCC1=CC=C(C=C1)C2=CC3=CN(C(=O)N=C3O2)[C@H]4C[C@@H]([C@H](O4)COC(=O)[C@H](C(C)C)N)O
    2.2 Other Identifiers
    2.2.1 UNII
    0NJ5F6D4U7
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 956483-02-6

    2. Fv-100 Free Base

    3. 0nj5f6d4u7

    4. ((2r,3s,5r)-3-hydroxy-5-(2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3(2h)-yl)tetrahydrofuran-2-yl)methyl L-valinate

    5. (s)-((2r,3s,5r)-3-hydroxy-5-(2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3(2h)-yl)tetrahydrofuran-2-yl)methyl 2-amino-3-methylbutanoate

    6. [(2r,3s,5r)-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl (2s)-2-amino-3-methylbutanoate

    7. Unii-0nj5f6d4u7

    8. Valnivudine [inn]

    9. Valnivudine [who-dd]

    10. Chembl4300944

    11. Schembl17709483

    12. Dtxsid30241909

    13. L-valine 5'-ester With 3-(2-deoxy-beta-d-erythro-pentofuranosyl)-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2(3h)-one

    14. Hy-109016

    15. Cs-0030514

    16. Q27237002

    17. ((2r,3s,5r)-3-hydroxy-5-(2-oxo-6-(4-pentylphenyl)furo(2,3- D)pyrimidin-3(2h)-yl)oxolan-2-yl)methyl L-valinate Antiviral

    18. (s)-((2r,3s,5r)-(3-hydroxy-5-(2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3(2h)-yl)-tetrahydrofuran-2-yl))methyl 2-amino-3-methylbutanoate

    19. (s)-((2r,3s,5r)-(3-hydroxy-5-(2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3(2h)-yl)-tetrahydrofuran-2-yl))methyl2-amino-3-methylbutanoate

    20. L-valine, 5'-ester With 3-(2-deoxy-.beta.-d-erythro-pentofuranosyl)-6-(4-pentylphenyl)furo(2,3-d)pyrimidin-2(3h)-one

    2.4 Create Date
    2007-05-22
    3 Chemical and Physical Properties
    Molecular Weight 497.6 g/mol
    Molecular Formula C27H35N3O6
    XLogP34
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count11
    Exact Mass497.25258584 g/mol
    Monoisotopic Mass497.25258584 g/mol
    Topological Polar Surface Area124 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity905
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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