trans-Au(CN)2(1-methylcytosine)(1,3-dimethyluracilate-C(5)) | 206362-55-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: trans-Au(CN)2(1-methylcytosine)(1,3-dimethyluracilate-C(5))
• CAS: 206362-55-2
• 化学式: C₁₃H₁₄AuN₇O₃
• 分子量: 513.266
• InChiKey: KLQOCOSOGZTIBN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  1,3-二甲基脲嘧啶 以 重水 为溶剂， 生成 trans-Au(CN)2(1-methylcytosine)(1,3-dimethyluracilate-C(5))
  参考文献：
  名称：

  AuIII binding to C5 of the model nucleobase 1,3-dimethyluracil (1,3-DimeU): Preparation and X-ray crystal structures of trans-K[Au(CN)2Cl(1,3-DimeU−)] and of two derivatives

  摘要：

  The reaction of trans-K[Au(CN)(2)Cl-2] with 1,3-dimethyluracil (1,3-DimeU) gives trans-K[Au(CN)(2)Cl(1,3-DimeU(-)-C-5)] (1) which contains the 1,3-dimethyluracil-5-yl entity (1,3-DimeU(-)-C-5) bound to Au-III. Complex 1 represents the first example of an X-ray structurally characterized organogold(III) complex of a nucleobase. Further reaction with purine model nucleobases (nb) such as 9-ethylguanine (9-EtGH), 9-methyladenine (9-MeA), and 1-methylcytosine (1-MeC) leads to mixed nucleobase complexes of type trans-[Au(CN)(2)(1,3-DimeU(-)-C-5)(nb)](nb = 9-MeA, 2a; nb = 9-EtGH, 3a; nb = 1-MeC, 4a) or to compounds containing the protonated purine base Hnb(+) and [Au(CN)(2)X(1,3-DimeU(-)-C-5)](-) as a counter ion (X = Cl or CN), e.g. [9-MeAH][Au(CN)(2)Cl(1,3-DimeU(-)-C-5)]. H2O (2b) and [9-EtGH(2)][Au(CN)(3)(1,3-DimeU(-)-C-5)] (3b). The crystal structures of 1, 2b, and 3b were determined. The C-bound nucleobase exerts a distinct trans-influence, as evident from long Au-Cl bonds in 1 and 2b (2.340(3) Angstrom and 2.358(6) Angstrom) and a long bond (2.082(7) Angstrom) between Au and the cyano ligand trans to 1,3-DimeU(-) in 3b. (C) 1998 Elsevier Science S.A.

  DOI：

  10.1016/s0022-328x(97)00567-6