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    BUILDING BLOCK

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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

    BUILDING BLOCK

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