Methoxy-acetic acid (2R,3S,3aR,9aR)-2-[5-((E)-2-bromo-vinyl)-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-yl ester | 204716-66-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: Methoxy-acetic acid (2R,3S,3aR,9aR)-2-[5-((E)-2-bromo-vinyl)-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-yl ester
• CAS: 204716-66-5
• 化学式: C₂₆H₄₃BrN₂O₉Si₂
• 分子量: 663.71
• InChiKey: LNLSNZUXFNTMMN-ONGMATDWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.31
• 重原子数：
  40.0
• 可旋转键数：
  9.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  127.31
• 氢给体数：
  1.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  Methoxy-acetic acid (2R,3S,3aR,9aR)-2-[5-((E)-2-bromo-vinyl)-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-yl ester 在 氟化铵 、 Dowex H₊ form 50x2-100 作用下， 以 甲醇 为溶剂， 生成 2'-O-methoxyacetyl-(E)-5-(2-bromovinyl)-1-β-D-arabinofuranosyluracil
  参考文献：
  名称：

  Design, Synthesis and Enzymatic Activity of Highly Selective Human Mitochondrial Thymidine Kinase Inhibitors

  摘要：

  Highly selective arabinofuranosyl nucleosides, which inhibit the mitochondrial thymidine kinase (TK-2) without affecting the closely related herpes simplex virus type 1 thymidine kinase (HSV-1 TK), varicella-zoster virus thymidine kinase (VZV-TK), cytosolic thymidine kinase (TK-1) or the multifunctional Drosophila melanogaster deoxyribonucleoside kinase (Dm-dNK), have been obtained. SAR studies indicate a close relation between the length of the substituent at the 2' position of the arabinofuranosyl moiety and the inhibitory activity. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00207-4
• 作为产物：
  描述：

  1,3二氯-1,1,3,3-四异丙基二硅氧烷 在 吡啶 作用下， 生成 Methoxy-acetic acid (2R,3S,3aR,9aR)-2-[5-((E)-2-bromo-vinyl)-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-yl ester
  参考文献：
  名称：

  Design, Synthesis and Enzymatic Activity of Highly Selective Human Mitochondrial Thymidine Kinase Inhibitors

  摘要：

  Highly selective arabinofuranosyl nucleosides, which inhibit the mitochondrial thymidine kinase (TK-2) without affecting the closely related herpes simplex virus type 1 thymidine kinase (HSV-1 TK), varicella-zoster virus thymidine kinase (VZV-TK), cytosolic thymidine kinase (TK-1) or the multifunctional Drosophila melanogaster deoxyribonucleoside kinase (Dm-dNK), have been obtained. SAR studies indicate a close relation between the length of the substituent at the 2' position of the arabinofuranosyl moiety and the inhibitory activity. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00207-4