9-[2-[2-[2-[2-(6-aminonaphthalen-2-yl)oxyethoxy]ethoxy]ethoxy]ethyl]purin-6-amine | 202060-87-5

• 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-[2-[2-[2-(6-aminonaphthalen-2-yl)oxyethoxy]ethoxy]ethoxy]ethyl]purin-6-amine
• CAS: 202060-87-5
• 化学式: C₂₃H₂₈N₆O₄
• 分子量: 452.513
• InChiKey: OFSBVTDVHCLTKJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.27
• 重原子数：
  33.0
• 可旋转键数：
  13.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  132.56
• 氢给体数：
  2.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  (1S,5R,6S)-2,4-Dioxo-1,5,6-tripropyl-3-aza-bicyclo[3.2.1]octane-6-carbonyl chloride 、 9-[2-[2-[2-[2-(6-aminonaphthalen-2-yl)oxyethoxy]ethoxy]ethoxy]ethyl]purin-6-amine 在 吡啶 作用下， 以 二氯甲烷 为溶剂， 以44%的产率得到
  参考文献：
  名称：

  Synthesis of a AT base pair model in DNA and determination of hydrogen bonding strength on the formation of base triplet T:AT in CDCl3

  摘要：

  A molecular model has been synthesized to determine the hydrogen-bonding strength between AT and T in the base triplet, T:AT. A strong preference (>95%) of Watson-Crick mode along with 91% hydrogen-bonded conformation is observed in the model compound. The association constants of the AT model with 1-propyluracil and glutarimide are 15 M-1 and 5.2 M-1, respectively, in CDCl3 at 296 +/- 0.5 K. Negative cooperativity by pre-existing hydrogen bonds might be involved in the intermolecular binding events. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(97)10257-x
• 作为产物：
  描述：

  在 palladium on activated charcoal 盐酸 、 氢气 、 sodium hydride 、 potassium carbonate 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 9-[2-[2-[2-[2-(6-aminonaphthalen-2-yl)oxyethoxy]ethoxy]ethoxy]ethyl]purin-6-amine
  参考文献：
  名称：

  Synthesis of a AT base pair model in DNA and determination of hydrogen bonding strength on the formation of base triplet T:AT in CDCl3

  摘要：

  A molecular model has been synthesized to determine the hydrogen-bonding strength between AT and T in the base triplet, T:AT. A strong preference (>95%) of Watson-Crick mode along with 91% hydrogen-bonded conformation is observed in the model compound. The association constants of the AT model with 1-propyluracil and glutarimide are 15 M-1 and 5.2 M-1, respectively, in CDCl3 at 296 +/- 0.5 K. Negative cooperativity by pre-existing hydrogen bonds might be involved in the intermolecular binding events. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(97)10257-x