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    CAS 155405-80-4

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    CAS 155405-80-4
    Also known as:
    Molecular Formula
    C16H16N4O3
    Molecular Weight
    312.32  g/mol
    InChI Key
    GDEKSBCRJKAARB-UHFFFAOYSA-N
    1 2D Structure

    CAS 155405-80-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate
    2.1.2 InChI
    InChI=1S/C16H16N4O3/c1-23-15(22)10-5-2-9(3-6-10)4-7-11-8-18-13-12(11)14(21)20-16(17)19-13/h2-3,5-6,8H,4,7H2,1H3,(H4,17,18,19,20,21)
    2.1.3 InChI Key
    GDEKSBCRJKAARB-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC(=O)C1=CC=C(C=C1)CCC2=CNC3=C2C(=O)N=C(N3)N
    2.1.5 Isomeric SMILES
    COC(=O)C1=CC=C(C=C1)CCC2=CNC3=C2C(=O)N=C(N3)N
    2.2 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 312.32 g/mol
    Molecular Formula C16H16N4O3
    XLogP31.3
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count5
    Exact Mass312.12224039 g/mol
    Monoisotopic Mass312.12224039 g/mol
    Topological Polar Surface Area110 A^2
    Heavy Atom Count23
    Formal Charge0
    Complexity500
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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