tri(cyclohexyl)phosphinegold(I) 6-methyl-2-thiouracilate | 161748-22-7

• 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: tri(cyclohexyl)phosphinegold(I) 6-methyl-2-thiouracilate
• CAS: 161748-22-7
• 化学式: C₂₃H₃₈AuN₂OPS
• 分子量: 618.574
• InChiKey: XACSRPQVDFWSFO-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  7.1
• 重原子数：
  29.0
• 可旋转键数：
  6.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  45.75
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  甲基硫脲嘧啶 、 (tricyclohexylphosphine)gold(I) chloride 以71%的产率得到tri(cyclohexyl)phosphinegold(I) 6-methyl-2-thiouracilate
  参考文献：
  名称：

  Crystal and molecular structures of tri(o-tolyl)phosphinegold(I) purine-6-thiolate ethanol solvate (1/1) and tri(c-hexyl)phosphinegold(I) 6-methyl-2-thiouracilate

  摘要：

  The crystal and molecular structures of the title compounds, [(o-tol)(3)PAu(6-MP)] .EtOH and [(c-hexyl)(3)PAu(6-Me-2-TU)], have been determined and each show the presence of a linear geometry about the Au atom; both of the thionucleobases function as thiolate ligands. Important interatomic parameters for [(o-tol)(3)PAu(6-MP)] are Au-S 2.266(2), Au-P 2.239(2)Angstrom and S-Au-P 177.03(8)degrees and for [(c-hexyl)(3)PAu(6-Me-2-TU)]: Au-S 2.299(3), Au-P 2.244(3)Angstrom and S-Au-P 176.1(1)degrees. Crystals of [(o-tol)(3)PAu(6-MP)].EtOH are monoclinic with space group P2(1)/n, and unit cell dimensions a = 10.067(2), b = 10.518(2), c = 25.416(4)Angstrom, beta = 98.42(2)degrees, Z = 4. The structure was refined to final R = 0.040 for 4183 data with I greater than or equal to 3.0 sigma(I). Crystals of [(c-hexyl)(3)PAu(6-Me-2-TU)] are monoclinic with space group P2(1)/c, and unit cell dimensions a = 9.692(4), b = 15.822(4), c = 15.775(3)Angstrom, beta = 94.00(2)degrees, Z = 4, R = 0.033 for 2666 data.

  DOI：

  10.1007/bf01668245