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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as:
    Molecular Formula
    C15H19N5O7
    Molecular Weight
    381.34  g/mol
    InChI Key
    PEZKHGVZZSQDPY-UHFFFAOYSA-N
    CAS 86357-14-4
    1 2D Structure

    CAS 86357-14-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [2-[(2-acetamido-6-oxo-3H-purin-9-yl)methoxy]-3-acetyloxypropyl] acetate
    2.1.2 InChI
    InChI=1S/C15H19N5O7/c1-8(21)17-15-18-13-12(14(24)19-15)16-6-20(13)7-27-11(4-25-9(2)22)5-26-10(3)23/h6,11H,4-5,7H2,1-3H3,(H2,17,18,19,21,24)
    2.1.3 InChI Key
    PEZKHGVZZSQDPY-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(=O)NC1=NC(=O)C2=C(N1)N(C=N2)COC(COC(=O)C)COC(=O)C
    2.1.5 Isomeric SMILES
    CC(=O)NC1=NC(=O)C2=C(N1)N(C=N2)COC(COC(=O)C)COC(=O)C
    2.2 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 381.34 g/mol
    Molecular Formula C15H19N5O7
    XLogP3-0.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count10
    Exact Mass381.12844796 g/mol
    Monoisotopic Mass381.12844796 g/mol
    Topological Polar Surface Area150 A^2
    Heavy Atom Count27
    Formal Charge0
    Complexity620
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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