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  • Dihomofolic acid,NSC100791, 2-[[4-[3-(2-amino-4-oxo-1H-pteridin-6-yl)p
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]
    Dihomofolic acid
    NSC100791

    [Structure]
    Dihomofolic acid,NSC100791, 2-[[4-[3-(2-amino-4-oxo-1H-pteridin-6-yl)p

    [ Properties Computed from Structure]
    Molecular Weight469.45062 [g/mol]
    Molecular FormulaC21H23N7O6
    XLogP-2
    H-Bond Donor6
    H-Bond Acceptor11
    Rotatable Bond Count11
    Tautomer Count45
    Exact Mass469.170982
    MonoIsotopic Mass469.170982
    Topological Polar Surface Area209
    Heavy Atom Count34
    Formal Charge0
    Complexity799
    Isotope Atom Count0
    Defined Atom StereoCenter Count0
    Undefined Atom StereoCenter Count1
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count0
    Covalently-Bonded Unit Count1

    [ Descriptors Computed from Structure]
    IUPAC Name: 2-[[4-[3-(2-amino-4-oxo-1H-pteridin-6-yl)propylamino]benzoyl]amino]
    pentanedioic acid
    Canonical SMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCCCC2=CN=C3C(=N2)C(=O)N=C(N3)N
    InChI: InChI=1/C21H23N7O6/c22-21-27-17-16(19(32)28-21)25-13(10-24-17)2-1-9-23-
    12-5-3-11(4-6-12)18(31)26-14(20(33)34)7-8-15(29)30/h3-6,10,14,23H,1-2,
    7-9H2,(H,26,31)(H,29,30)(H,33,34)(H3,22,24,27,28,32)/f/h26-27,29,33H,
    22H2

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