2,2,2-Trifluoro-N-{2-[(2R,3R,3aR,9aR)-5,5,7,7-tetraisopropyl-2-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-tetrahydro-1,4,6,8-tetraoxa-5,7-disila-cyclopentacycloocten-3-yloxy]-ethyl}-acetamide | 210116-33-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2,2,2-Trifluoro-N-{2-[(2R,3R,3aR,9aR)-5,5,7,7-tetraisopropyl-2-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-tetrahydro-1,4,6,8-tetraoxa-5,7-disila-cyclopentacycloocten-3-yloxy]-ethyl}-acetamide
• CAS: 210116-33-9
• 化学式: C₂₆H₄₄F₃N₃O₈Si₂
• 分子量: 639.817
• InChiKey: BICIKKZGDRYZTF-YYTDSSBASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.76
• 重原子数：
  42.0
• 可旋转键数：
  9.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.81
• 拓扑面积：
  130.11
• 氢给体数：
  2.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  2,2,2-Trifluoro-N-{2-[(2R,3R,3aR,9aR)-5,5,7,7-tetraisopropyl-2-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-tetrahydro-1,4,6,8-tetraoxa-5,7-disila-cyclopentacycloocten-3-yloxy]-ethyl}-acetamide 在 吡啶 、 四丁基氟化铵 作用下， 以 四氢呋喃 为溶剂， 反应 16.25h， 生成 [5'-O-(4,4'-dimethoxytrityl)-2'-O-(2-trifluoroacetamido)ethyl-β-D-ribofuranosyl]thymine
  参考文献：
  名称：

  Dual Recognition of Double-Stranded DNA by 2′-Aminoethoxy-Modified Oligonucleotides

  摘要：

  Simultaneous interaction of the 2'-aminoethoxy-modified oligonucleotides with the phosphodiester backbone (shown on the right, A) and with the bases through Hoogsteen base contacts (B) is seen at each base-pair step of the duplex DNA target. The electrostatic interaction between the protonated amino group and the negatively charged phosphate group provides for a dramatic increase in the binding affinity and the association rate constant.

  DOI：

  10.1002/(sici)1521-3773(19980518)37:9<1288::aid-anie1288>3.0.co;2-u
• 作为产物：
  描述：

  [(2R,3R,3aR,9aR)-2-(3-Benzyloxymethyl-5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-5,5,7,7-tetraisopropyl-tetrahydro-1,4,6,8-tetraoxa-5,7-disila-cyclopentacycloocten-3-yloxy]-acetic acid methyl ester 在 palladium on activated charcoal 吡啶 、 盐酸 、 4-二甲氨基吡啶 、 锂硼氢 、 sodium azide 、 氢气 、 三乙胺 、 tin(ll) chloride 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 45.5h， 生成 2,2,2-Trifluoro-N-{2-[(2R,3R,3aR,9aR)-5,5,7,7-tetraisopropyl-2-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-tetrahydro-1,4,6,8-tetraoxa-5,7-disila-cyclopentacycloocten-3-yloxy]-ethyl}-acetamide
  参考文献：
  名称：

  Dual Recognition of Double-Stranded DNA by 2′-Aminoethoxy-Modified Oligonucleotides

  摘要：

  Simultaneous interaction of the 2'-aminoethoxy-modified oligonucleotides with the phosphodiester backbone (shown on the right, A) and with the bases through Hoogsteen base contacts (B) is seen at each base-pair step of the duplex DNA target. The electrostatic interaction between the protonated amino group and the negatively charged phosphate group provides for a dramatic increase in the binding affinity and the association rate constant.

  DOI：

  10.1002/(sici)1521-3773(19980518)37:9<1288::aid-anie1288>3.0.co;2-u