N-[9-(2-{7-[2-(5-Methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-acetyl]-3,9-dioxo-1,4,7,10-tetraaza-cyclododec-1-yl}-2-oxo-ethyl)-9H-purin-6-yl]-benzamide | 289684-56-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: N-[9-(2-{7-[2-(5-Methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-acetyl]-3,9-dioxo-1,4,7,10-tetraaza-cyclododec-1-yl}-2-oxo-ethyl)-9H-purin-6-yl]-benzamide
• CAS: 289684-56-6
• 化学式: C₂₉H₃₁N₁₁O₇
• 分子量: 645.635
• InChiKey: VMDYMOMXCRGUDN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.16
• 重原子数：
  47.0
• 可旋转键数：
  6.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  226.38
• 氢给体数：
  4.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  N-[9-(2-{7-[2-(5-Methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-acetyl]-3,9-dioxo-1,4,7,10-tetraaza-cyclododec-1-yl}-2-oxo-ethyl)-9H-purin-6-yl]-benzamide 在 氨 作用下， 以 水 为溶剂， 以90%的产率得到4-[2-(6-Amino-purin-9-yl)-acetyl]-10-[2-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-acetyl]-1,4,7,10-tetraaza-cyclododecane-2,8-dione
  参考文献：
  名称：

  An expeditious liquid-phase synthesis of cyclic peptide nucleic acids

  摘要：

  Suitably protected linear precursors of cyclic PNAs can be readily obtained by BOP/DiPEA coupling of the corresponding sub-monomers. Conversion of the linear PNA dimers into the pentafluorophenyl esters allows cyclization by intramolecular attack of the deprotected primary amino function under diluted conditions. After removal of the secondary amino protecting group(s), installation of the required nucleobase-acetyl function(s) affords cyclic PNAs. In addition, the latter compounds can be prepared following a direct coupling strategy. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(00)00536-0
• 作为产物：
  描述：

  胸腺嘧啶-1-乙酸 在 palladium on activated charcoal 氢气 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 、 异丙醇 为溶剂， 生成 N-[9-(2-{7-[2-(5-Methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-acetyl]-3,9-dioxo-1,4,7,10-tetraaza-cyclododec-1-yl}-2-oxo-ethyl)-9H-purin-6-yl]-benzamide
  参考文献：
  名称：

  An expeditious liquid-phase synthesis of cyclic peptide nucleic acids

  摘要：

  Suitably protected linear precursors of cyclic PNAs can be readily obtained by BOP/DiPEA coupling of the corresponding sub-monomers. Conversion of the linear PNA dimers into the pentafluorophenyl esters allows cyclization by intramolecular attack of the deprotected primary amino function under diluted conditions. After removal of the secondary amino protecting group(s), installation of the required nucleobase-acetyl function(s) affords cyclic PNAs. In addition, the latter compounds can be prepared following a direct coupling strategy. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(00)00536-0