N-[6-[2-[2-[2-[2-(6-aminopurin-9-yl)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]acetamide | 202060-86-4

• 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: N-[6-[2-[2-[2-[2-(6-aminopurin-9-yl)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]acetamide
• CAS: 202060-86-4
• 化学式: C₂₅H₃₀N₆O₅
• 分子量: 494.55
• InChiKey: MJFLNVNSTMKLDL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.65
• 重原子数：
  36.0
• 可旋转键数：
  14.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  135.64
• 氢给体数：
  2.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  N-[6-[2-[2-[2-[2-(6-aminopurin-9-yl)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]acetamide 在 盐酸 作用下， 以 甲醇 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
• 作为产物：
  描述：

  6-(benzyloxy)-2-naphthoic acid 在 palladium on activated charcoal sodium hydroxide 、 氯化亚砜 、 sodium azide 、 氢气 、 sodium hydride 、 potassium carbonate 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 生成 N-[6-[2-[2-[2-[2-(6-aminopurin-9-yl)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]acetamide
  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