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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as:
    Molecular Formula
    C22H28N6O7
    Molecular Weight
    488.5  g/mol
    InChI Key
    UMWCZUCRFYVVAW-LYKKTTPLSA-N
    CAS 194154-40-0
    1 2D Structure

    CAS 194154-40-0

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [2-[(2-amino-6-oxo-3H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
    2.1.2 InChI
    InChI=1S/C22H28N6O7/c1-13(2)16(25-22(32)34-9-14-6-4-3-5-7-14)20(31)33-10-15(8-29)35-12-28-11-24-17-18(28)26-21(23)27-19(17)30/h3-7,11,13,15-16,29H,8-10,12H2,1-2H3,(H,25,32)(H3,23,26,27,30)/t15?,16-/m0/s1
    2.1.3 InChI Key
    UMWCZUCRFYVVAW-LYKKTTPLSA-N
    2.1.4 Canonical SMILES
    CC(C)C(C(=O)OCC(CO)OCN1C=NC2=C1NC(=NC2=O)N)NC(=O)OCC3=CC=CC=C3
    2.1.5 Isomeric SMILES
    CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1NC(=NC2=O)N)NC(=O)OCC3=CC=CC=C3
    2.2 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 488.5 g/mol
    Molecular Formula C22H28N6O7
    XLogP31.5
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count13
    Exact Mass488.20194725 g/mol
    Monoisotopic Mass488.20194725 g/mol
    Topological Polar Surface Area179 A^2
    Heavy Atom Count35
    Formal Charge0
    Complexity773
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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