methyl 2-[(2S,3R,5R)-2-(aminomethyl)-5-[5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]acetate | 222844-50-0

• 分子结构分类: 有机化合物 - 核苷、核苷酸和类似物 - 嘧啶核苷
• 英文名称: methyl 2-[(2S,3R,5R)-2-(aminomethyl)-5-[5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]acetate
• CAS: 222844-50-0
• 化学式: C₁₈H₂₇N₅O₄
• 分子量: 377.443
• InChiKey: SIWQRKLNACYGQM-UMVBOHGHSA-N

物化性质

• 沸点：
  516.4±58.0 °C(Predicted)
• 密度：
  1.40±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.7
• 重原子数：
  27
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  110
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  methyl 2-[(2S,3R,5R)-2-(aminomethyl)-5-[5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]acetate 在 吡啶 、 lithium hydroxide 作用下， 以 四氢呋喃 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 28.0h， 生成 ((2S,3R,5R)-2-({[(4-Methoxy-phenyl)-diphenyl-methyl]-amino}-methyl)-5-{5-methyl-4-[1-methyl-pyrrolidin-(2E)-ylideneamino]-2-oxo-2H-pyrimidin-1-yl}-tetrahydro-furan-3-yl)-acetic acid pentafluorophenyl ester
  参考文献：
  名称：

  2′-deoxyribo-PNAs: A structurally novel class of polyamide nucleic acids with good RNA and DNA binding affinity

  摘要：

  2'-Deoxyribo polyamide nucleic acids (2'-deoxyribo-PNAs) 3 are a new class of DNA analogs with a 2',3'-dideoxyribose-polyamide backbone structure. 2'-Deoxyribo-PNAs as well as chimeric oligonucleotide analogs with a mixed DNA / 2'-deoxyribo-PNA structure bind to single stranded complementary nucleic acids with similar affinities as natural DNA. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(99)00389-5
• 作为产物：
  描述：

  在 palladium on activated charcoal 吡啶 、 氢气 作用下， 以 甲醇 为溶剂， 25.0 ℃ 、100.0 kPa 条件下， 反应 7.0h， 生成 methyl 2-[(2S,3R,5R)-2-(aminomethyl)-5-[5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]acetate
  参考文献：
  名称：

  2′-deoxyribo-PNAs: A structurally novel class of polyamide nucleic acids with good RNA and DNA binding affinity

  摘要：

  2'-Deoxyribo polyamide nucleic acids (2'-deoxyribo-PNAs) 3 are a new class of DNA analogs with a 2',3'-dideoxyribose-polyamide backbone structure. 2'-Deoxyribo-PNAs as well as chimeric oligonucleotide analogs with a mixed DNA / 2'-deoxyribo-PNA structure bind to single stranded complementary nucleic acids with similar affinities as natural DNA. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(99)00389-5