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    Chemistry

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    Also known as: 1246616-73-8, (4r,12as)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2h-[1,3]oxazino[3,2-d]pyrido[1,2-a]pyrazine-9-carboxylic acid, Schembl81652, Amy30023, Zinc113072889, F11520
    Molecular Formula
    C13H14N2O6
    Molecular Weight
    294.26  g/mol
    InChI Key
    KVXRWTBFPVMIGC-SVRRBLITSA-N
    CAS 1246616-73-8
    1 2D Structure

    CAS 1246616-73-8

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3S,7R)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
    2.1.2 InChI
    InChI=1S/C13H14N2O6/c1-6-2-3-21-8-5-14-4-7(13(19)20)10(16)11(17)9(14)12(18)15(6)8/h4,6,8,17H,2-3,5H2,1H3,(H,19,20)/t6-,8+/m1/s1
    2.1.3 InChI Key
    KVXRWTBFPVMIGC-SVRRBLITSA-N
    2.1.4 Canonical SMILES
    CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)O)O
    2.1.5 Isomeric SMILES
    C[C@@H]1CCO[C@@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1246616-73-8

    2. (4r,12as)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2h-[1,3]oxazino[3,2-d]pyrido[1,2-a]pyrazine-9-carboxylic Acid

    3. Schembl81652

    4. Amy30023

    5. Zinc113072889

    6. F11520

    7. (4r,12as)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2h-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxylicacid

    2.3 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 294.26 g/mol
    Molecular Formula C13H14N2O6
    XLogP31
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count1
    Exact Mass294.08518617 g/mol
    Monoisotopic Mass294.08518617 g/mol
    Topological Polar Surface Area107 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity608
    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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