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    Chemistry

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    Also known as:
    Molecular Formula
    C22H21F3N3NaO4
    Molecular Weight
    471.4  g/mol
    InChI Key
    CAWMTJUDXBKVQT-VPKPAGRJSA-M
    Bictegravir Sodium
    1 2D Structure

    Bictegravir Sodium

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    sodium;(1S,11R,13R)-3,6-dioxo-7-[1-[(2,4,6-trifluorophenyl)methylamino]ethyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-dien-5-olate
    2.1.2 InChI
    InChI=1S/C22H22F3N3O4.Na/c1-10(26-7-14-16(24)4-11(23)5-17(14)25)15-8-27-9-18-28(12-2-3-13(6-12)32-18)22(31)19(27)21(30)20(15)29;/h4-5,8,10,12-13,18,26,30H,2-3,6-7,9H2,1H3;/q;+1/p-1/t10?,12-,13+,18+;/m0./s1
    2.1.3 InChI Key
    CAWMTJUDXBKVQT-VPKPAGRJSA-M
    2.1.4 Canonical SMILES
    CC(C1=CN2CC3N(C4CCC(C4)O3)C(=O)C2=C(C1=O)[O-])NCC5=C(C=C(C=C5F)F)F.[Na+]
    2.1.5 Isomeric SMILES
    CC(C1=CN2C[C@@H]3N([C@H]4CC[C@H](C4)O3)C(=O)C2=C(C1=O)[O-])NCC5=C(C=C(C=C5F)F)F.[Na+]
    2.2 Create Date
    2016-10-26
    3 Chemical and Physical Properties
    Molecular Weight 471.4 g/mol
    Molecular Formula C22H21F3N3NaO4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count4
    Exact Mass471.13818493 g/mol
    Monoisotopic Mass471.13818493 g/mol
    Topological Polar Surface Area84.9 A^2
    Heavy Atom Count33
    Formal Charge0
    Complexity875
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2

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    DOSAGE - TABLET;ORAL - EQ 30MG BASE;120MG;EQ ...DOSAGE - TABLET;ORAL - EQ 30MG BASE;120MG;EQ 15MG BASE

    USFDA APPLICATION NUMBER - 210251

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    DOSAGE - TABLET;ORAL - EQ 50MG BASE;200MG;EQ ...DOSAGE - TABLET;ORAL - EQ 50MG BASE;200MG;EQ 25MG BASE

    USFDA APPLICATION NUMBER - 210251

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