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    2D Structure
    Also known as: Akos015904327, Ft-0642499
    Molecular Formula
    C21H37Li3N7O18P3S
    Molecular Weight
    821.4  g/mol
    InChI Key
    VYMAJVUGLWJGOO-UHFFFAOYSA-K
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    trilithium;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate;dihydrate
    2.1.2 InChI
    InChI=1S/C21H36N7O16P3S.3Li.2H2O/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28;;;;;/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35);;;;2*1H2/q;3*+1;;/p-3
    2.1.3 InChI Key
    VYMAJVUGLWJGOO-UHFFFAOYSA-K
    2.1.4 Canonical SMILES
    [Li+].[Li+].[Li+].CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)[O-])C(C(=O)NCCC(=O)NCCS)O.O.O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Akos015904327

    2. Ft-0642499

    2.3 Create Date
    2009-08-08
    3 Chemical and Physical Properties
    Molecular Weight 821.4 g/mol
    Molecular Formula C21H37Li3N7O18P3S
    Hydrogen Bond Donor Count9
    Hydrogen Bond Acceptor Count23
    Rotatable Bond Count18
    Exact Mass821.1608748 g/mol
    Monoisotopic Mass821.1608748 g/mol
    Topological Polar Surface Area358 Ų
    Heavy Atom Count53
    Formal Charge0
    Complexity1250
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count5
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count6