| 150645-22-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• CAS: 150645-22-0
• 化学式: C₁₂H₁₇N₄OS*Cl₆Pt*H*H₂O
• 分子量: 692.18
• InChiKey: YMQBKSYVYIUYBO-UHFFFAOYSA-I

计算性质

• 辛醇/水分配系数(LogP)：
  4.03
• 重原子数：
  26.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  107.41
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  氯化铂 、 thiamin chloride hydrochloride 以 水 为溶剂， 以68%的产率得到
  参考文献：
  名称：

  The [PtIV Cl6]2−/thiamine system. Crystal structures of (H-thiamine)[PtCl6]·H2O and (H-thiamine)2[PtCl6]Cl2·2H2O: host—guest-like anion coordination

  摘要：

  The reaction of PtCl4 With (H-thiamine)Cl2 and (H-thiamine)(ClO4)2 in water produced a 1:1 salt (H-thiamine)[PtCl6].H2O (1) and a 2:1 double salt (H-thiamine)2[PtCl6]Cl2.2H2O (2), respectively, whose crystal structures have been determined by X-ray diffraction. In both compounds, the Pt(IV) atom does not directly bind to thiamine but is linked as an octahedral [PtCl6]2- anion to a cationic thiamine; a [ptCl6]2- ion bridges between the thiazolium and the pyrimidinium moieties of the same thiamine molecule, through (i) a hydrogen bonding between the C(2)H of the thiazolium ring and the Cl- of the [PtCl6]2- ion and (ii) an electrostatic interaction between the pyrimidinium ring plane and the same Cl-. There is another type of anion bridge between the pyrimidinium and the thiazolium rings of the same thiamine molecule, through (i) a hydrogen bonding between the amino N(4'alpha)H of the pyrimidinium ring and the Cl- of the other [PtCl6]2- ion in 1 or the free Cl- ion in 2 and (ii) an electrostatic contact between the thiazolium plane and the same Cl-. Biological relevance of this host-guest-like anion coordination is mentioned in brief as a possible model for the substrate fixation to coenzyme and/or the coenzyme fixation to apoenzyme. Results are also compared with those of the pt(II)Cl4]2-/thiamine system (R.E. Cramer, R.E. Kirkup and M.J.J. Carrie, Inorg. Chem., 27 (1988) 123).

  DOI：

  10.1016/s0020-1693(00)82818-2