pyrazolo{3,4-d}pyrimidine-2,6-dione | 1049677-62-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡唑并嘧啶类
• 英文名称: pyrazolo{3,4-d}pyrimidine-2,6-dione
• 英文别名: 1h-Pyrazolo[3,4-d]pyrimidine-4,6(3ah,5h)-dione；3a,7-dihydropyrazolo[3,4-d]pyrimidine-4,6-dione
• CAS: 1049677-62-4
• 化学式: C₅H₄N₄O₂
• mdl: MFCD11053606
• 分子量: 152.112
• InChiKey: BMSAROUZJGYAGD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.3
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  82.9
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  copper(II) nitrate trihydrate 、 pyrazolo{3,4-d}pyrimidine-2,6-dione 以 水 为溶剂， 生成 {Cu(NO3)2(H2O)2(pyrazolo{3,4-d}pyrimidine-2,6-dione)2}
  参考文献：
  名称：

  Hänggi, Gaby; Schmalle, Helmut; Dubler, Erich, Inorganic Chemistry, 1993, vol. 32, # 26, p. 6095 - 6101

  摘要：

  DOI：

文献信息

• Cd(alloxanthine)2(NO3)2(H2O)2
  作者：G. Hänggi、H. Schmalle、E. Dubler

  DOI：10.1107/s0108270193008832

  日期：1994.3.15

  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.
• Hänggi, Gaby; Schmalle, Helmut; Dubler, Erich, Inorganic Chemistry, 1993, vol. 32, # 26, p. 6095 - 6101
  作者：Hänggi, Gaby、Schmalle, Helmut、Dubler, Erich

  DOI：——

  日期：——