5'-O-[(trifluoromethyl)sulfonyl]-4'-C-[(trifluoromethylsulfonyl)-oxymethyl]-3'-O-[(1,1-dimethylethyl)dimethylsilyl]-thymidine | 879015-07-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磺酸及其衍生物
• 英文名称: 5'-O-[(trifluoromethyl)sulfonyl]-4'-C-[(trifluoromethylsulfonyl)-oxymethyl]-3'-O-[(1,1-dimethylethyl)dimethylsilyl]-thymidine
• 英文别名: [(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate
• CAS: 879015-07-3
• 化学式: C₁₉H₂₈F₆N₂O₁₀S₂Si
• 分子量: 650.647
• InChiKey: ZKMICLOMKVXTQD-QWHCGFSZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.63
• 重原子数：
  40
• 可旋转键数：
  10
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.79
• 拓扑面积：
  171
• 氢给体数：
  1
• 氢受体数：
  16

反应信息

• 作为反应物：
  描述：

  5'-O-[(trifluoromethyl)sulfonyl]-4'-C-[(trifluoromethylsulfonyl)-oxymethyl]-3'-O-[(1,1-dimethylethyl)dimethylsilyl]-thymidine 在 吡啶 、 sodium hydroxide 、 18-冠醚-6 、 四丁基氟化铵 、 sodium hydride 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 反应 12.0h， 生成 5'-O-(mono-4-methoxytrityl)-4'-C-[(thymin-1-yl)methyl]-thymidine
  参考文献：
  名称：

  Base−Base Interactions in the Minor Groove of Double-Stranded DNA

  摘要：

  A method has been developed for the synthesis of bisheaded nucleosides with thymine and adenine base moieties. We have demonstrated that, when incorporated in oligonucleotides, extrahelical A-T base interactions are possible when the bisheaded nucleosides are positioned in opposite strands of the duplex and are separated from each other by one regular base pair.

  DOI：

  10.1021/jo052194c
• 作为产物：
  描述：

  beta-胸苷 在 吡啶 、 咪唑 、 水 、 4-甲基苯磺酸吡啶 、 sodium hydroxide 、 2-碘酰基苯甲酸 作用下， 以 1,4-二氧六环 、 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 10.0h， 生成 5'-O-[(trifluoromethyl)sulfonyl]-4'-C-[(trifluoromethylsulfonyl)-oxymethyl]-3'-O-[(1,1-dimethylethyl)dimethylsilyl]-thymidine
  参考文献：
  名称：

  [EN] COMPOUNDS AND METHODS FOR TREATING DISEASE
  [FR] COMPOSÉS ET MÉTHODES POUR TRAITER UNE MALADIE

  摘要：

  The invention provides compounds, compositions and methods for treating medical disorders, such as cancer, an autoimmune disorder, and/or a neurological disorder, and inhibiting LINE1 reverse transcriptase and/or HERV-K reverse transcriptase using a compound according to Formula I or a pharmaceutically acceptable salt thereof, or a related compound provided herein.

  公开号：

  WO2023178133A1

文献信息

• Base−Base Interactions in the Minor Groove of Double-Stranded DNA
  作者：Tongfei Wu、Koen Nauwelaerts、Arthur Van Aerschot、Matheus Froeyen、Eveline Lescrinier、Piet Herdewijn

  DOI：10.1021/jo052194c

  日期：2006.7.1

  A method has been developed for the synthesis of bisheaded nucleosides with thymine and adenine base moieties. We have demonstrated that, when incorporated in oligonucleotides, extrahelical A-T base interactions are possible when the bisheaded nucleosides are positioned in opposite strands of the duplex and are separated from each other by one regular base pair.
• [EN] COMPOUNDS AND METHODS FOR TREATING DISEASE<br/>[FR] COMPOSÉS ET MÉTHODES POUR TRAITER UNE MALADIE
  申请人：[en]ROME THERAPEUTICS, INC.

  公开号：WO2023178133A1

  公开（公告）日：2023-09-21

  The invention provides compounds, compositions and methods for treating medical disorders, such as cancer, an autoimmune disorder, and/or a neurological disorder, and inhibiting LINE1 reverse transcriptase and/or HERV-K reverse transcriptase using a compound according to Formula I or a pharmaceutically acceptable salt thereof, or a related compound provided herein.