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    Fostroxacitabine Bralpamide

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: Schembl17550495, Hy-132815, Cs-0204082
    Molecular Formula
    C22H30BrN4O8P
    Molecular Weight
    589.4  g/mol
    InChI Key
    JBYKMODFCUCTGY-LORHTMQKSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate
    2.1.2 InChI
    InChI=1S/C22H30BrN4O8P/c1-4-5-14(2)33-21(28)15(3)26-36(30,35-17-8-6-16(23)7-9-17)32-13-20-31-12-19(34-20)27-11-10-18(24)25-22(27)29/h6-11,14-15,19-20H,4-5,12-13H2,1-3H3,(H,26,30)(H2,24,25,29)/t14-,15-,19-,20-,36?/m0/s1
    2.1.3 InChI Key
    JBYKMODFCUCTGY-LORHTMQKSA-N
    2.1.4 Canonical SMILES
    CCCC(C)OC(=O)C(C)NP(=O)(OCC1OCC(O1)N2C=CC(=NC2=O)N)OC3=CC=C(C=C3)Br
    2.1.5 Isomeric SMILES
    CCC[C@H](C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1OC[C@H](O1)N2C=CC(=NC2=O)N)OC3=CC=C(C=C3)Br
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Schembl17550495

    2. Hy-132815

    3. Cs-0204082

    2.3 Create Date
    2016-04-09
    3 Chemical and Physical Properties
    Molecular Weight 589.4 g/mol
    Molecular Formula C22H30BrN4O8P
    XLogP32.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count13
    Exact Mass588.09846 g/mol
    Monoisotopic Mass588.09846 g/mol
    Topological Polar Surface Area151 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity882
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1