(+/-)-N⁴-(monomethoxytrityl)-1-[4-(trityloxymethyl)-3-cyclohexenyl]cytosine | 1026407-58-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 三苯基化合物
• 英文名称: (+/-)-N⁴-(monomethoxytrityl)-1-[4-(trityloxymethyl)-3-cyclohexenyl]cytosine
• 英文别名: 4-[[(4-Methoxyphenyl)-diphenylmethyl]amino]-1-[4-(trityloxymethyl)cyclohex-3-en-1-yl]pyrimidin-2-one
• CAS: 1026407-58-8
• 化学式: C₅₀H₄₅N₃O₃
• 分子量: 735.926
• InChiKey: KUXWIVANWLKQJZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.4
• 重原子数：
  56
• 可旋转键数：
  13
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  63.2
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (+/-)-N⁴-(monomethoxytrityl)-1-[4-(trityloxymethyl)-3-cyclohexenyl]cytosine 在 sodium hydroxide 、 硼烷 、 双氧水 作用下， 生成 1-(3-Hydroxy-4-trityloxymethyl-cyclohexyl)-4-{[(4-methoxy-phenyl)-diphenyl-methyl]-amino}-1H-pyrimidin-2-one
  参考文献：
  名称：

  Synthesis and Conformational Study of 3-Hydroxy-4-(Hydroxymethyl)-1-Cyclohexanyl Purines and Pyrimidines

  摘要：

  The cyclohexane nucleosides with a 1,4-relationship between nucleoside base and hydroxymethyl moiety were synthesized using a conjugated addition reaction of the nucleobases to ethyl 1,3-cyclohexadiene-1-carboxylate and hydroboration of the cyclohexenyl precursor. The lack of antiviral activity of the compounds was correlated with the conformation of these nucleosides as deduced from NMR and X-ray analysis.

  DOI：

  10.1021/jo962204x
• 作为产物：
  描述：

  N⁴-[(4-methoxyphenyl)diphenylmethyl]cytosine 在 吡啶 、 N,O-双三甲硅基乙酰胺 、 二异丁基氢化铝 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 正己烷 、 二氯甲烷 为溶剂， 反应 52.17h， 生成 (+/-)-N⁴-(monomethoxytrityl)-1-[4-(trityloxymethyl)-3-cyclohexenyl]cytosine
  参考文献：
  名称：

  Synthesis and Conformational Study of 3-Hydroxy-4-(Hydroxymethyl)-1-Cyclohexanyl Purines and Pyrimidines

  摘要：

  The cyclohexane nucleosides with a 1,4-relationship between nucleoside base and hydroxymethyl moiety were synthesized using a conjugated addition reaction of the nucleobases to ethyl 1,3-cyclohexadiene-1-carboxylate and hydroboration of the cyclohexenyl precursor. The lack of antiviral activity of the compounds was correlated with the conformation of these nucleosides as deduced from NMR and X-ray analysis.

  DOI：

  10.1021/jo962204x