| 254443-28-2

• CAS: 254443-28-2
• 化学式: C₁₂H₁₆Cl₃N₃O₂PtS*H₂O
• 分子量: 585.798
• InChiKey: FFGKZXDBIQXXRX-UHFFFAOYSA-L

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：

  potassium tetrachloroplatinate(II) 、 羟基硫胺素盐酸盐 以 水 、 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Novel structural aspects of oxythiamine, an antagonist of thiamine. Crystal structures of three salts, (oxythiamineH)(picrolonate)2·2H2O, (oxythiamineH)(PtCl6), (oxythiamineH)2(V10O28H2)·8H2O, and a metal complex Pt(oxythiamine)Cl3·H2O

  摘要：

  Three salts of oxythiamine, (oxythiamineH)(picrolonate)(2). 2H(2)O (1), (oxythiamineH)(PtCl6) (2) and (oxythiamineH)(2)(V10O28H2). 8H(2)O (3), and a metal complex Pt(oxythiamine)Cl-3. H2O (4) have been prepared and characterized by X-ray diffraction. In the salts 1, 2 and 3, the oxythiamine molecule exists as a divalent cation with both the N(1') and the N(3') sites protonated. In 1, oxythiamine adopts a novel conformation termed as the V'-form: with phi(T) = - 63.1(6) and phi(P) = - 54.7(6)degrees, where the oxo O(4'alpha) makes an electrostatic interaction with the thiazolium ring to stabilize the V'-form. 2 and 3 are the first crystal structures in which oxythiamine assumes the F-conformation, with phi(T) and phi(P) being - 5.3(9) and - 84.8(7)degrees, respectively, for 2, and 3.9(4) and 76.6(3)degrees for 3. In 2 and 3 the anion-bridge of the type C(2)-H...anion...pyrimidine ring stabilizes the F-form, where the anion is a PtCl62- ion in 2 and a decavanadate ion in 3. The water-bridge of the type O(4'alpha)...water...thiazolium ring and the anion-bridge of the C(6')-H...anion...thiazolium ring type are additional structural features which stabilize the F-form in 3. The metal complex 4 provides the first X-ray example showing the direct metal bonding to oxythiamine. The N(1')-metallated oxythiamine is in the usual V-conformation with phi(T) = 104.0(9) and phi(P) = - 72.6(8)degrees, which is stabilized by a close contact between O(4'alpha) and the thiazolium moiety. (C) 1999 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0020-1693(99)00310-2