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    2D Structure
    Also known as: 3615-82-5, Akos024319267, Calcium,magnesium,(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate
    Molecular Formula
    C6H14CaMgO24P6
    Molecular Weight
    720.39  g/mol
    InChI Key
    JWJNVODPOMYTLT-XPJYOAAYSA-J
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    calcium;magnesium;[(1R,2S,3S,4S,5S,6S)-2,3,4-tris[[hydroxy(oxido)phosphoryl]oxy]-5,6-diphosphonooxycyclohexyl] hydrogen phosphate
    2.1.2 InChI
    InChI=1S/C6H18O24P6.Ca.Mg/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;/q;2*+2/p-4/t1-,2-,3-,4+,5-,6-;;
    2.1.3 InChI Key
    JWJNVODPOMYTLT-XPJYOAAYSA-J
    2.1.4 Canonical SMILES
    C1(C(C(C(C(C1OP(=O)(O)[O-])OP(=O)(O)[O-])OP(=O)(O)[O-])OP(=O)(O)[O-])OP(=O)(O)O)OP(=O)(O)O.[Mg+2].[Ca+2]
    2.1.5 Isomeric SMILES
    [C@H]1([C@H]([C@@H]([C@H]([C@@H]([C@@H]1OP(=O)(O)[O-])OP(=O)(O)[O-])OP(=O)(O)[O-])OP(=O)(O)[O-])OP(=O)(O)O)OP(=O)(O)O.[Mg+2].[Ca+2]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 3615-82-5

    2. Akos024319267

    3. Calcium,magnesium,(2,3,4,5,6-pentaphosphonatooxycyclohexyl) Phosphate

    2.3 Create Date
    2007-07-16
    3 Chemical and Physical Properties
    Molecular Weight 720.39 g/mol
    Molecular Formula C6H14CaMgO24P6
    Hydrogen Bond Donor Count8
    Hydrogen Bond Acceptor Count24
    Rotatable Bond Count12
    Exact Mass719.7777058 g/mol
    Monoisotopic Mass719.7777058 g/mol
    Topological Polar Surface Area412 Ų
    Heavy Atom Count38
    Formal Charge0
    Complexity954
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3