diaquadinitratobis({1H}pyrazolo{3,4-d}pyrimidine-4,6(5H,7H)-dione-N1)cadmium(II) | 154859-88-8

• 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: diaquadinitratobis({1H}pyrazolo{3,4-d}pyrimidine-4,6(5H,7H)-dione-N1)cadmium(II)
• 英文别名: cadmium(2+);2,7-dihydropyrazolo[3,4-d]pyrimidine-4,6-dione;dinitrate;dihydrate
• CAS: 154859-88-8
• 化学式: C₁₀H₁₂CdN₁₀O₁₂
• 分子量: 576.675
• InChiKey: COYWOVDNONUVPZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -4.25
• 重原子数：
  33
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  302
• 氢给体数：
  8
• 氢受体数：
  14

反应信息

• 作为产物：
  描述：

  cadmium(II) nitrate tetrhydrate 、 pyrazolo{3,4-d}pyrimidine-2,6-dione 以 水 为溶剂， 生成 diaquadinitratobis({1H}pyrazolo{3,4-d}pyrimidine-4,6(5H,7H)-dione-N1)cadmium(II)
  参考文献：
  名称：

  Cd(alloxanthine)2(NO3)2(H2O)2

  摘要：

  The title complex, diaquadinitratobis{[1H]pyrazolo-[3,4-d]pyrimidine-4,6(5H,7H)-dione-N1}cadmium-(II), was prepared as part of a study of the coordinating properties of the xanthine oxidase inhibiting molecule, alloxanthine. [Cd(NO3)2(C5H4-N4O2)2(H2O)2] contains monomeric centrosymmetric units with the Cd ion octahedrally coordinated by two NO3 groups, two H2O molecules and by two alloxanthine ligands. Alloxanthine coordinates monodentately through the pyrazole N atom N(9). The H atoms of the 'neutral alloxanthine molecule are bonded to the other atoms N(1), N(3) and N(8). The molecular structure is stabilized by intramolecular bifurcated hydrogen-bonding contacts of the type N-H...O, forming indirect chelates.

  DOI：

  10.1107/s0108270193008832