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  • AIDS096359,AIDS-096359,2-Amino-1-(2,2-diethoxy-ethyl)-9-(3,4-dihydroxy
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]
    AIDS096359
    AIDS-096359
    2-Amino-1-(2,2-diethoxy-ethyl)-9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1,9-dihydro- purin-6-one

    [Structure]

    [ Properties Computed from Structure]
    Molecular Weight399.399 [g/mol]
    Molecular FormulaC16H25N5O7
    XLogP-1.7
    H-Bond Donor4
    H-Bond Acceptor11
    Rotatable Bond Count8
    Tautomer Count3
    Exact Mass399.175398
    MonoIsotopic Mass399.175398
    Topological Polar Surface Area165
    Heavy Atom Count28
    Formal Charge0
    Complexity588
    Isotope Atom Count0
    Defined Atom StereoCenter Count4
    Undefined Atom StereoCenter Count0
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count0
    Covalently-Bonded Unit Count1

    [ Descriptors Computed from Structure]
    IUPAC Name: 2-amino-1-(2,2-diethoxyethyl)-9-[(2R,3R,4S,5R)-3,
    4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one
    Canonical SMILES: CCOC(CN1C(=O)C2=C(N=C1N)N(C=N2)C3C(C(C(O3)CO)O)O)OCC
    Isomeric SMILES: CCOC(CN1C(=O)C2=C(N=C1N)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)OCC
    InChI: InChI=1/C16H25N5O7/c1-3-26-9(27-4-2)5-20-14(25)10-13(19-16(20)17)21(7-
    18-10)15-12(24)11(23)8(6-22)28-15/h7-9,11-12,15,22-24H,3-6H2,1-2H3,(H2,
    17,19)/t8-,11-,12-,15-/m1/s1/f/h17H2

    ChemDrug版权识别码:464144026171288430
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