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    Ferric Pyrophosphate Citrate

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    2D Structure
    Also known as: Iron(iii) pyrophosphate, soluble, Bcp30644, Ferric pyrophosphate, soluble [nf], Pyrophosphoric acid, iron salt, soluble, H 61, Sodium ferricitropyrophosphate;iron(iii) pyrophosphate, soluble
    Molecular Formula
    C6H5Fe2NaO14P2
    Molecular Weight
    497.72  g/mol
    InChI Key
    LDXGVJUZPGBCLK-UHFFFAOYSA-H
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    sodium;[hydroxy(oxido)phosphoryl] phosphate;iron(3+);2-oxidopropane-1,2,3-tricarboxylate
    2.1.2 InChI
    InChI=1S/C6H7O7.2Fe.Na.H4O7P2/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;1-8(2,3)7-9(4,5)6/h1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;(H2,1,2,3)(H2,4,5,6)/q-1;2*+3;+1;/p-6
    2.1.3 InChI Key
    LDXGVJUZPGBCLK-UHFFFAOYSA-H
    2.1.4 Canonical SMILES
    C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])[O-].OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Fe+3].[Fe+3]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Iron(iii) Pyrophosphate, Soluble

    2. Bcp30644

    3. Ferric Pyrophosphate, Soluble [nf]

    4. Pyrophosphoric Acid, Iron Salt, Soluble

    5. H 61

    6. Sodium Ferricitropyrophosphate;iron(iii) Pyrophosphate, Soluble

    7. 1,2,3-propanetricarboxylic Acid, 2-hydroxy-, Iron(3+) Sodium Salt (1:1:1), Mixt. With Iron(3+) Diphosphate

    2.3 Create Date
    2015-02-16
    3 Chemical and Physical Properties
    Molecular Weight 497.72 g/mol
    Molecular Formula C6H5Fe2NaO14P2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count14
    Rotatable Bond Count3
    Exact Mass497.775094 g/mol
    Monoisotopic Mass497.775094 g/mol
    Topological Polar Surface Area276 Ų
    Heavy Atom Count25
    Formal Charge0
    Complexity364
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count5