tetrazolo[1,5-a]pyrimidin-4(3H)-one | 881690-13-7

• 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: tetrazolo[1,5-a]pyrimidin-4(3H)-one
• 英文别名: Hydroxytetrazolo[1,5-a]pyrimidine；4H-tetrazolo[1,5-a]pyrimidin-5-one
• CAS: 881690-13-7
• 化学式: C₄H₃N₅O
• 分子量: 137.101
• InChiKey: LDOPIKJIIXDJOS-UHFFFAOYSA-N

物化性质

• 沸点：
  211.4±23.0 °C(Predicted)
• 密度：
  2.05±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.9
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  72.7
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  1-(2-deoxy-β-D-ribofuranosyl)tetrazolo[5,1-b]pyrimidin-4-one 以 water-d2 为溶剂， 反应 730.5h， 生成 tetrazolo[5,1-b]pyrimidin-4(1H)-one 、 tetrazolo[1,5-a]pyrimidin-4(3H)-one
  参考文献：
  名称：

  Synthesis and Photochemical Behavior of the Tetrazolo Tautomer of 2-Azido-4-pyrimidinone-2′-deoxyriboside

  摘要：

  The 2-azido analogue of 2'-deoxyuridine was prepared in three steps from 2'-deoxy-2-thiouridine. The sulfur atom of the 2-thio nucleoside was methylated and then displaced by hydrazine to furnish the corresponding 2-hydrazino derivative. After diazotization, the 2-azido compound that exists as its tetrazolo tautomer was obtained. Upon UV irradiation in aqueous solution, the title compound led to isocytosine.

  DOI：

  10.1021/jo102316r