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    Saxagliptin Hydrochloride

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    2D Structure
    Also known as: 709031-78-7
    Molecular Formula
    C18H26ClN3O2
    Molecular Weight
    351.9  g/mol
    InChI Key
    TUAZNHHHYVBVBR-RIKNOMPASA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,3R)-2-[(2R)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;hydrochloride
    2.1.2 InChI
    InChI=1S/C18H25N3O2.ClH/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17;/h10-15,23H,1-7,9,20H2;1H/t10?,11?,12?,13-,14-,15+,17?,18?;/m1./s1
    2.1.3 InChI Key
    TUAZNHHHYVBVBR-RIKNOMPASA-N
    2.1.4 Canonical SMILES
    C1C2CC2N(C1C#N)C(=O)C(C34CC5CC(C3)CC(C5)(C4)O)N.Cl
    2.1.5 Isomeric SMILES
    C1[C@@H](N([C@H]2C1C2)C(=O)[C@@H](C34CC5CC(C3)CC(C5)(C4)O)N)C#N.Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 709031-78-7

    2.3 Create Date
    2012-03-21
    3 Chemical and Physical Properties
    Molecular Weight 351.9 g/mol
    Molecular Formula C18H26ClN3O2
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass351.1713548 g/mol
    Monoisotopic Mass351.1713548 g/mol
    Topological Polar Surface Area90.4 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity609
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count3
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2