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    Cisplatin

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    2D Structure
    Also known as:
    Molecular Formula
    C20H28N12O9PPt+
    Molecular Weight
    806.6  g/mol
    InChI Key
    BWNPJEJDQASSEO-UHFFFAOYSA-M
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] phosphate;azanide;platinum(4+)
    2.1.2 InChI
    InChI=1S/C20H25N10O9P.2H2N.Pt/c21-16-14-17(24-5-23-16)29(6-25-14)13-2-9(10(3-31)37-13)39-40(34,35)36-4-11-8(32)1-12(38-11)30-7-26-15-18(30)27-20(22)28-19(15)33;;;/h5-13,31-32H,1-4H2,(H,34,35)(H2,21,23,24)(H3,22,27,28,33);2*1H2;/q;2*-1;+4/p-1
    2.1.3 InChI Key
    BWNPJEJDQASSEO-UHFFFAOYSA-M
    2.1.4 Canonical SMILES
    C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)([O-])OC4CC(OC4CO)N5C=NC6=C(N=CN=C65)N)O.[NH2-].[NH2-].[Pt+4]
    2.1.5 Isomeric SMILES
    C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)([O-])OC4CC(OC4CO)N5C=NC6=C(N=CN=C65)N)O.[NH2-].[NH2-].[Pt+4]
    2.2 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 806.6 g/mol
    Molecular Formula C20H28N12O9PPt+
    Hydrogen Bond Donor Count7
    Hydrogen Bond Acceptor Count16
    Rotatable Bond Count1
    Exact Mass806.148777 g/mol
    Monoisotopic Mass806.148777 g/mol
    Topological Polar Surface Area274 A^2
    Heavy Atom Count43
    Formal Charge1
    Complexity1050
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count6
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count4