3-[2-[3-[7-[6-[3-[1-[4-Hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enylamino]-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonic acid

• 分子结构分类: 有机化合物 - 核苷、核苷酸和类似物 - 嘧啶核苷酸
• 英文名称: 3-[2-[3-[7-[6-[3-[1-[4-Hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enylamino]-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonic acid
• 英文别名: 3-[2-[3-[7-[6-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enylamino]-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonic acid
• 化学式: C42H57N7O18P3S+
• 分子量: 1072.9
• InChiKey: ZRSYXXOOFCSXFX-UHFFFAOYSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  -1.1
• 重原子数：
  71
• 可旋转键数：
  23
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  363
• 氢给体数：
  8
• 氢受体数：
  21