9-(2-hydroxypropyl)-6-(N-pyrrolyl)purine | 176108-82-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: 9-(2-hydroxypropyl)-6-(N-pyrrolyl)purine
• 英文别名: 1-(6-Pyrrol-1-ylpurin-9-yl)propan-2-ol
• CAS: 176108-82-0
• 化学式: C₁₂H₁₃N₅O
• 分子量: 243.268
• InChiKey: DLQFQHNOYIPECW-UHFFFAOYSA-N

物化性质

• 沸点：
  473.9±55.0 °C(Predicted)
• 密度：
  1.41±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  68.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  9-(2-hydroxypropyl)-6-(N-pyrrolyl)purine 在 吡啶 、 氯化亚砜 、 sodium methylate 作用下， 以 1,4-二氧六环 、 甲醇 为溶剂， 反应 24.58h， 生成 9-(propen-1-yl)-6-(N-pyrrolyl)purine
  参考文献：
  名称：

  The Novel 6–(N-Pyrrolyl)purine Acyclic Nucleosides:¹H and¹³C NMR and X-ray Structural Study†

  摘要：

  Synthesis of the novel nucleoside analogues containing exocyclic pyrrolo moiety and acyclic side chains attached to the purine ring at N-9 and N-7 is described. The site of alkylation was determined by H-1 and C-13 NMR on the basis of chemical shifts, C-H coupling constants and connectivity in NOESY and HETCOR spectra. The N-9 substitution of 7 was proved by its X-ray crystallographic analysis.

  DOI：

  10.1080/07328319608002139
• 作为产物：
  描述：

  腺嘌呤 在 sodium hydride 作用下， 以 溶剂黄146 为溶剂， 反应 9.0h， 生成 9-(2-hydroxypropyl)-6-(N-pyrrolyl)purine
  参考文献：
  名称：

  The Novel 6–(N-Pyrrolyl)purine Acyclic Nucleosides:¹H and¹³C NMR and X-ray Structural Study†

  摘要：

  Synthesis of the novel nucleoside analogues containing exocyclic pyrrolo moiety and acyclic side chains attached to the purine ring at N-9 and N-7 is described. The site of alkylation was determined by H-1 and C-13 NMR on the basis of chemical shifts, C-H coupling constants and connectivity in NOESY and HETCOR spectra. The N-9 substitution of 7 was proved by its X-ray crystallographic analysis.

  DOI：

  10.1080/07328319608002139

文献信息

• The Novel 6–(<i>N</i>-Pyrrolyl)purine Acyclic Nucleosides:¹H and¹³C NMR and X-ray Structural Study†
  作者：S. Raić、M. Pongraćić、J. Vorkapić-Furać、D. Vikić-Topić、A. Hergold-Brundić、A. Nagl、M. Mintas

  DOI：10.1080/07328319608002139

  日期：1996.4

  Synthesis of the novel nucleoside analogues containing exocyclic pyrrolo moiety and acyclic side chains attached to the purine ring at N-9 and N-7 is described. The site of alkylation was determined by H-1 and C-13 NMR on the basis of chemical shifts, C-H coupling constants and connectivity in NOESY and HETCOR spectra. The N-9 substitution of 7 was proved by its X-ray crystallographic analysis.