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    Citicoline Sodium

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    INTERMEDIATES

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    $ API Ref.Price (USD/KG) : 161Xls

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    2D Structure
    Also known as: Citicoline sodium, 33818-15-4, Citicoline sodium salt, Cytidine 5'-diphosphocholine sodium, Cdp-choline sodium, Citicoline, sodium
    Molecular Formula
    C14H25N4NaO11P2
    Molecular Weight
    510.31  g/mol
    InChI Key
    YWAFNFGRBBBSPD-KDVMHAGBSA-M
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    sodium;[[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] 2-(trimethylazaniumyl)ethyl phosphate
    2.1.2 InChI
    InChI=1S/C14H26N4O11P2.Na/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21;/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25);/q;+1/p-1/t9-,11-,12-,13-;/m0./s1
    2.1.3 InChI Key
    YWAFNFGRBBBSPD-KDVMHAGBSA-M
    2.1.4 Canonical SMILES
    C[N+](C)(C)CCOP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O.[Na+]
    2.1.5 Isomeric SMILES
    C[N+](C)(C)CCOP(=O)([O-])OP(=O)([O-])OC[C@H]1[C@@H]([C@@H]([C@H](O1)N2C=CC(=NC2=O)N)O)O.[Na+]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Citicoline Sodium

    2. 33818-15-4

    3. Citicoline Sodium Salt

    4. Cytidine 5'-diphosphocholine Sodium

    5. Cdp-choline Sodium

    6. Citicoline, Sodium

    7. Cdp-choline, Sodium

    8. Cytidine 5'-diphosphocholine Sodium Salt

    9. Cytidine 5'-diphosphocholine Sodium Salt Dihydrate

    10. Cytidine-5'-diphosphocholine Monosodium Salt

    11. A821952

    12. Sodium [[(2s,3r,4s,5s)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] 2-(trimethylammonio)ethyl Phosphate;citicoline Sodium Salt

    2.3 Create Date
    2010-07-26
    3 Chemical and Physical Properties
    Molecular Weight 510.31 g/mol
    Molecular Formula C14H25N4NaO11P2
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count10
    Exact Mass510.08927590 g/mol
    Monoisotopic Mass510.08927590 g/mol
    Topological Polar Surface Area216 Ų
    Heavy Atom Count32
    Formal Charge0
    Complexity813
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2