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    CAS 194154-40-0 manufacturers and suppliers on PharmaCompass

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    CAS 194154-40-0

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    CAS 194154-40-0
    Also known as:
    Molecular Formula
    C22H28N6O7
    Molecular Weight
    488.5  g/mol
    InChI Key
    UMWCZUCRFYVVAW-LYKKTTPLSA-N
    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
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    (S)-benzyl (1-hydroxy-3-methylbutan-2-yl)carbamate

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