2-amino-9-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one

• 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: 2-amino-9-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
• 化学式: C₃₉H₄₉N₁₈O₁₇P₃S₃
• 分子量: 1231.0
• InChiKey: LIVSGGAQMIHLNH-OTDIABRCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.4
• 重原子数：
  80
• 可旋转键数：
  20
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.51
• 拓扑面积：
  539
• 氢给体数：
  10
• 氢受体数：
  29

文献信息

• Nucleic Acid-Based Compounds and Methods of Use Thereof
  申请人：Iyer P. Radhakrishnan

  公开号：US20070270359A1

  公开（公告）日：2007-11-22

  The invention provides compounds capable of treating against hepatitis infections, particularly hepatitis B viral infections. Compounds of the invention are nucleic acid-based and preferably comprise 2, 3, 4, 5 or 6 nucleoside units.