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    Chemistry

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    Also known as: 2417851-93-3, Tivoxavir marboxil [inn], 8p73ta5clc, Orb2814278, Schembl22648134, Ex-a9792
    Molecular Formula
    C25H21F2N3O7S2
    Molecular Weight
    577.6  g/mol
    InChI Key
    JFAAVTYPCCKWCW-QUCCMNQESA-N
    FDA UNII
    8P73TA5CLC
    Tivoxavir marboxil
    1 2D Structure

    Tivoxavir marboxil

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(3R)-2-[(10S)-6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
    2.1.2 InChI
    InChI=1S/C25H21F2N3O7S2/c1-34-25(33)37-12-36-22-16(31)4-6-29-21(22)24(32)28-7-8-35-10-18(28)30(29)20-13-2-3-15(26)19(27)14(13)11-39-17-5-9-38-23(17)20/h2-6,9,18,20H,7-8,10-12H2,1H3/t18-,20+/m1/s1
    2.1.3 InChI Key
    JFAAVTYPCCKWCW-QUCCMNQESA-N
    2.2 Other Identifiers
    2.2.1 UNII
    8P73TA5CLC
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 2417851-93-3

    2. Tivoxavir Marboxil [inn]

    3. 8p73ta5clc

    4. Orb2814278

    5. Schembl22648134

    6. Ex-a9792

    7. Av5124

    8. Av 5124

    9. Av-5124

    10. (((r)-12-((s)-6,7-difluoro-5,10-dihydrobenzo[e]thieno[3,2-b]thiepin-10-yl)-6,8-dioxo-3,4,6,8,12,12a-hexahydro-1h-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazin-7-yl)oxy)methyl Methyl Carbonate

    11. [[(12ar)-12-[(10s)-6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl]-3,4,6,8,12,12a-hexahydro-6,8-dioxo-1h-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazin-7-yl]oxy]methyl Methyl Carbonate

    12. Carbonic Acid, [[(12ar)-12-[(10s)-6,7-difluoro-5,10-dihydrothieno[3,2-c][2]benzothiepin-10-yl]-3,4,6,8,12,12a-hexahydro-6,8-dioxo-1h-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazin-7-yl]oxy]methyl Methyl Ester

    2.4 Create Date
    2020-12-19
    3 Chemical and Physical Properties
    Molecular Weight 577.6 g/mol
    Molecular Formula C25H21F2N3O7S2
    XLogP33.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count13
    Rotatable Bond Count6
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area151
    Heavy Atom Count39
    Formal Charge0
    Complexity1080
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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