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    Potassium (1R,2S,3R,4R,5S,6S)-2,3,4,5,6-Pentakis(Phosphonooxy)Cyclohexyl Phosphate

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
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    2D Structure
    Also known as: 129832-03-7, Phytic acid dipotassium salt, Inositol hexaphosphoric acid dipotassium salt, Phytic acid dipotassium, Dipotassium;[(2r,3r,5s,6r)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphate, Mfcd00133773
    Molecular Formula
    C6H16K2O24P6
    Molecular Weight
    736.22  g/mol
    InChI Key
    LFTTXUFEVNNTHA-OKBOCSEJSA-L
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    dipotassium;[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphate
    2.1.2 InChI
    InChI=1S/C6H18O24P6.2K/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*+1/p-2/t1-,2-,3?,4?,5-,6+;;/m0../s1
    2.1.3 InChI Key
    LFTTXUFEVNNTHA-OKBOCSEJSA-L
    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.[K+].[K+]
    2.1.5 Isomeric SMILES
    [C@H]1([C@@H](C([C@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)([O-])[O-])OP(=O)(O)O)OP(=O)(O)O.[K+].[K+]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 129832-03-7

    2. Phytic Acid Dipotassium Salt

    3. Inositol Hexaphosphoric Acid Dipotassium Salt

    4. Phytic Acid Dipotassium

    5. Dipotassium;[(2r,3r,5s,6r)-2,3,4,5,6-pentaphosphonooxycyclohexyl] Phosphate

    6. Mfcd00133773

    7. Fytic Acid Dipotassium Salt

    8. Schembl1658128

    9. Dtxsid801036038

    10. Akos016010223

    11. Akos032950052

    12. Inositol Polyphosphate Dipotassium Salt

    13. Inositol Hexakisphosphate Dipotassium Salt

    14. H11344

    15. J-521537

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 736.22 g/mol
    Molecular Formula C6H16K2O24P6
    Hydrogen Bond Donor Count10
    Hydrogen Bond Acceptor Count24
    Rotatable Bond Count11
    Exact Mass735.7731363 g/mol
    Monoisotopic Mass735.7731363 g/mol
    Topological Polar Surface Area406 Ų
    Heavy Atom Count38
    Formal Charge0
    Complexity976
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3