3-(3',5'-di-O-acetyl-2'-deoxy-β-D-ribofuranosyl)-11-methyl-9-<3',5'-O-(1,1,3,3-tetraisopropyldisiloxanediyl)-2'-deoxy-β-D-ribofuranosyl>-3H-pyrimido<1'',6'':1',2'>imidazo<4',5':4,5>imidazo<2,1-i>purin-8(9H)-one | 143037-27-8

• 分子结构分类: 有机化合物 - 核苷、核苷酸和类似物
• 英文名称: 3-(3',5'-di-O-acetyl-2'-deoxy-β-D-ribofuranosyl)-11-methyl-9-<3',5'-O-(1,1,3,3-tetraisopropyldisiloxanediyl)-2'-deoxy-β-D-ribofuranosyl>-3H-pyrimido<1'',6'':1',2'>imidazo<4',5':4,5>imidazo<2,1-i>purin-8(9H)-one
• 英文别名: 3-(3',5'-di-O-acetyl-2'-deoxy-β-D-ribofuranosyl)-11-methyl-9-[3',5'-O-(1,1,3,3-tetraisopropyldisiloxanediyl)-2'-deoxy-β-D-ribofuranosyl]-3H-pyrimido[1'',6'':1',2']imidazo[4',5':4,5]imidazo[2,1-i]purin-8(9H)-one
• CAS: 143037-27-8
• 化学式: C₃₈H₅₄N₈O₁₀Si₂
• 分子量: 839.065
• InChiKey: FNCZUVAHDHKWCP-NMOIEMRCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.38
• 重原子数：
  58.0
• 可旋转键数：
  9.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.66
• 拓扑面积：
  186.06
• 氢给体数：
  0.0
• 氢受体数：
  18.0

反应信息

• 作为反应物：
  描述：

  3-(3',5'-di-O-acetyl-2'-deoxy-β-D-ribofuranosyl)-11-methyl-9-<3',5'-O-(1,1,3,3-tetraisopropyldisiloxanediyl)-2'-deoxy-β-D-ribofuranosyl>-3H-pyrimido<1'',6'':1',2'>imidazo<4',5':4,5>imidazo<2,1-i>purin-8(9H)-one 在 叔丁胺 作用下， 以 甲醇 为溶剂， 反应 3.5h， 以75%的产率得到3-(2'-deoxy-β-D-ribofuranosyl)-11-methyl-9-<3',5'-O-(1,1,3,3-tetraisopropyldisiloxanediyl)-2'-deoxy-β-D-ribofuranosyl>-3H-pyrimido<1'',6'':1',2'>imidazo<4',5':4,5>imidazo<2,1-i>purin-8(9H)-one
  参考文献：
  名称：

  Bhat, Balkrishen; Leonard, Nelson J., Journal of the American Chemical Society, 1992, vol. 114, # 19, p. 7407 - 7410

  摘要：

  DOI：
• 作为产物：
  描述：

  N⁶-(1-ethoxy-2-chloroethylidene)-3',5'-di-O-acetyl-2'-deoxyadenosine 在 2-nitroiodobenzene diacetate 作用下， 以 硝基甲烷 、 乙腈 、 苯 为溶剂， 反应 26.0h， 生成 3-(3',5'-di-O-acetyl-2'-deoxy-β-D-ribofuranosyl)-11-methyl-9-<3',5'-O-(1,1,3,3-tetraisopropyldisiloxanediyl)-2'-deoxy-β-D-ribofuranosyl>-3H-pyrimido<1'',6'':1',2'>imidazo<4',5':4,5>imidazo<2,1-i>purin-8(9H)-one
  参考文献：
  名称：

  Bhat, Balkrishen; Leonard, Nelson J., Journal of the American Chemical Society, 1992, vol. 114, # 19, p. 7407 - 7410

  摘要：

  DOI：

文献信息

• Deoxyadenosine and Thymidine Bases Held Proximal and Distal by Means of a Covalently-Linked Dimensional Analogue of dA·dT: Intramolecular vs Intermolecular Hydrogen Bonding¹
  作者：Balkrishen Bhat、Nelson J. Leonard、Howard Robinson、Andrew H.-J. Wang

  DOI：10.1021/ja9618255

  日期：1996.1.1

  Deoxyadenylic acid and deoxythymidilic acid have been attached to a covalently-linked cross section, (sic), on the same side (proximal) and on opposite sides (distal) by synthetic sequences involving various combined protection/deprotection steps. The structures in aqueous solution buffered at pH 7.0 have been examined by 2D-NOESY NMR spectroscopy. The covalently-linked cross section provides a template that stabilizes dA . dT base pairing in the proximal isomer at 2 degrees C. In the distal isomer, it contributes to favorable conformations for intermolecular association.