| 237399-53-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• CAS: 237399-53-0
• 化学式: C₆N₆PtS₆*C₁₂H₁₈N₄OS*H₂O
• 分子量: 827.965
• InChiKey: SNDIPSHIOGVATG-UHFFFAOYSA-I

计算性质

• 辛醇/水分配系数(LogP)：
  -0.71
• 重原子数：
  38.0
• 可旋转键数：
  10.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  251.4
• 氢给体数：
  2.0
• 氢受体数：
  16.0

反应信息

• 作为产物：
  描述：

  sodium thiocyanide 、 氯化铂 、 thiamin chloride hydrochloride 以 水 为溶剂， 生成
  参考文献：
  名称：

  Interactions between thiamine and large anions. Crystal structures of (H-thiamine)[PtII(SCN)4] · 3H2O and (H-thiamine)[PtIV(SCN)6] · H2O

  摘要：

  The reaction of thiamine with (K2PtCl4)-Cl-II and with (PtCl4)-Cl-IV in the presence of excess NaSCN in aqueous solution gave thiamine salts, (H-thiamine)[Pt(SCN)(4)]. 3H(2)O (1) and (H-thiamine)[Pt(SCN)(6)]. H2O (2), respectively, structures of which have been determined by X-ray diffraction. The thiamine molecule adopts the usual F conformation in each salt. In 1, [Pt(SCN)(4)](2-) ions act as large planar spacers in the crystal lattice and interact scarcely with thiamine, except for a hydrogen bonding with the terminal hydroxy O(5 gamma). Instead, water molecules form two types of host-guest-like interactions with the pyrimidine and the thiazolium moieties of a thiamine molecule, one being a C(2)-H...water...pyrimidine bridge and the other being an N(4'alpha)-H...water...thiazolium bridge. In 2, despite the much larger ion size, octahedral [Pt(SCN)(6)](2-) ions form a C(2)-H... anion...pyrimidine bridge and an N(4'alpha)-H...anion...thiazolium bridge. An additional hydrogen bonding between the anion and the terminal O(5 gamma) of thiamine creates a hydrogen-bonded macrocyclic ring {thiaminium-[Pt(SCN)(6)](2-)}(2), a supramolecule. (C) 1999 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0020-1693(99)00116-4