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  • ZINC00053379 (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-N-ethyl-3,,4-dihydrox
  • 发布时间:2004-10-25 来源:本站整理
  • [Synonyms]
    ZINC00053379
    [Structure]
    ZINC00053379 (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-N-ethyl-3,,4-dihydrox

    [ Properties Computed from Structure]
    Molecular Weight308.29324 [g/mol]
    Molecular FormulaC12H16N6O4
    XLogP-1
    H-Bond Donor4
    H-Bond Acceptor9
    Rotatable Bond Count3
    Tautomer Count6
    Exact Mass308.123303
    MonoIsotopic Mass308.123303
    Topological Polar Surface Area148
    Heavy Atom Count22
    Formal Charge0
    Complexity426
    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: (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-N-ethyl-3,
    4-dihydroxyoxolane-2-carboxamide
    Canonical SMILES: CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O
    Isomeric SMILES: CCNC(=O)[C@@H]1[C@H]([C@@H]([C@H](O1)N2C=NC3=C2N=CN=C3N)O)O
    InChI: InChI=1/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-
    3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7-,
    8-,12-/m0/s1/f/h14H,13H2

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