N-Benzoyl-N-(9-{3-[1-((2R,4S,5R)-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl]-propyl}-9H-purin-6-yl)-benzamide | 176548-63-3

• 分子结构分类: 有机化合物 - 核苷、核苷酸和类似物 - 嘌呤核苷
• 英文名称: N-Benzoyl-N-(9-{3-[1-((2R,4S,5R)-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl]-propyl}-9H-purin-6-yl)-benzamide
• 英文别名: N-benzoyl-N-[9-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]purin-6-yl]benzamide
• CAS: 176548-63-3
• 化学式: C₃₁H₂₉N₇O₇
• 分子量: 611.614
• InChiKey: UVVRLHKCYDPCAU-RBZQAINGSA-N

物化性质

• 密度：
  1.52±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  45
• 可旋转键数：
  9
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  180
• 氢给体数：
  3
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  N-Benzoyl-N-(9-{3-[1-((2R,4S,5R)-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl]-propyl}-9H-purin-6-yl)-benzamide 在 吡啶 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Synthesis and characterization of an oligonucleotide containing the bifurcated nucleobase ω-adenylpropyl uracil

  摘要：

  A novel bifurcated nucleoside that bears an adenine group trimethylene linked to the 5-position of uracil, 5-(omega-adenylpropyI)-2'-deoxyuridine, has been synthesized and incorporated into a DNA dodecamer. This nucleoside is designed to both intercalate and hydrogen bond when incorporated into an oligonucleotide helix. Initial results of its influence on helix properties are reported. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/0960-894x(96)00112-6
• 作为产物：
  描述：

  N-9-propargyladenine 在 palladium on activated charcoal 、 四(三苯基膦)钯 吡啶 、 copper(l) iodide 、 氢气 、 三乙胺 作用下， 以 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 25.0 ℃ 、344.73 kPa 条件下， 反应 102.0h， 生成 N-Benzoyl-N-(9-{3-[1-((2R,4S,5R)-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl]-propyl}-9H-purin-6-yl)-benzamide
  参考文献：
  名称：

  Synthesis and characterization of an oligonucleotide containing the bifurcated nucleobase ω-adenylpropyl uracil

  摘要：

  A novel bifurcated nucleoside that bears an adenine group trimethylene linked to the 5-position of uracil, 5-(omega-adenylpropyI)-2'-deoxyuridine, has been synthesized and incorporated into a DNA dodecamer. This nucleoside is designed to both intercalate and hydrogen bond when incorporated into an oligonucleotide helix. Initial results of its influence on helix properties are reported. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/0960-894x(96)00112-6