10,10-Dioxo-9,10-dihydro-10λ⁶-thioxanthene-9-carboxylic acid [(2R,3S,5R)-5-(5-ethyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-3-hydroxy-tetrahydro-furan-2-ylmethyl]-amide

• 分子结构分类: 有机化合物 - 核苷、核苷酸和类似物 - 2 '，5'-二脱氧核苷
• 英文名称: 10,10-Dioxo-9,10-dihydro-10λ⁶-thioxanthene-9-carboxylic acid [(2R,3S,5R)-5-(5-ethyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-3-hydroxy-tetrahydro-furan-2-ylmethyl]-amide
• 英文别名: N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl]-10,10-dioxo-9H-thioxanthene-9-carboxamide；N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-10,10-dioxo-9H-thioxanthene-9-carboxamide
• 化学式: C₂₅H₂₅N₃O₇S
• 分子量: 511.555
• InChiKey: VJODWSHHDKRNOJ-WAOWUJCRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  36
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  151
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  9H-Thioxanthene-9-carboxylic acid [(2R,3S,5R)-5-(5-ethyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-3-hydroxy-tetrahydro-furan-2-ylmethyl]-amide 在 间氯过氧苯甲酸 作用下， 以 二氯甲烷 为溶剂， 生成 10,10-Dioxo-9,10-dihydro-10λ⁶-thioxanthene-9-carboxylic acid [(2R,3S,5R)-5-(5-ethyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-3-hydroxy-tetrahydro-furan-2-ylmethyl]-amide
  参考文献：
  名称：

  Nucleoside Analogues as Highly Potent and Selective Inhibitors of Herpes Simplex Virus Thymidine Kinase

  摘要：

  A series of carboxamide derivatives of 5 ' -amino-2 ' ,5 ' -dideoxy-5-ethyluridine has been prepared as inhibitors of HSV-TK (herpes simplex virus thymidine kinase). The most potent compounds were derived from xanthene, thioxanthene and dihydroanthracene carboxylic acids. The lead compounds show subnanomolar IC50 values against HSV TKs. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00256-6

文献信息

• Nucleoside Analogues as Highly Potent and Selective Inhibitors of Herpes Simplex Virus Thymidine Kinase
  作者：Joseph A Martin、Robert W Lambert、John H Merrett、Kevin E.B Parkes、Gareth J Thomas、Stewart J Baker、David J Bushnell、Julie E Cansfield、Stephen J Dunsdon、Andrew C Freeman、Richard A Hopkins、Ian R Johns、Elizabeth Keech、Heather Simmonite、Andrea Walmsley、Philippe Wong Kai-In、Mark Holland

  DOI：10.1016/s0960-894x(01)00256-6

  日期：2001.7

  A series of carboxamide derivatives of 5 ' -amino-2 ' ,5 ' -dideoxy-5-ethyluridine has been prepared as inhibitors of HSV-TK (herpes simplex virus thymidine kinase). The most potent compounds were derived from xanthene, thioxanthene and dihydroanthracene carboxylic acids. The lead compounds show subnanomolar IC50 values against HSV TKs. (C) 2001 Elsevier Science Ltd. All rights reserved.