phosphoric acid ((2R,3S,4R,5R)-5-(3-carbamoyl-[1,2,4]-triazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-ylmethyl) ester 2-{[5-cyclopropyl-2-(4-fluorophenyl)-3-methylcarbamoylbenzofuran-6-yl]methanesulfonylamino}ethyl ester | 1246280-91-0

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 2-芳基苯并呋喃类黄酮
• 英文名称: phosphoric acid ((2R,3S,4R,5R)-5-(3-carbamoyl-[1,2,4]-triazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-ylmethyl) ester 2-{[5-cyclopropyl-2-(4-fluorophenyl)-3-methylcarbamoylbenzofuran-6-yl]methanesulfonylamino}ethyl ester
• 英文别名: [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethyl hydrogen phosphate
• CAS: 1246280-91-0
• 化学式: C₃₀H₃₄FN₆O₁₂PS
• 分子量: 752.671
• InChiKey: XNMRNHNRJYYKNN-MWYPNJJNSA-N

物化性质

• 密度：
  1.76±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.3
• 重原子数：
  51
• 可旋转键数：
  14
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  267
• 氢给体数：
  5
• 氢受体数：
  16

反应信息

• 作为反应物：
  描述：

  phosphoric acid ((2R,3S,4R,5R)-5-(3-carbamoyl-[1,2,4]-triazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-ylmethyl) ester 2-{[5-cyclopropyl-2-(4-fluorophenyl)-3-methylcarbamoylbenzofuran-6-yl]methanesulfonylamino}ethyl ester 在 phospholipase D from Streptomyces chromofuscus 作用下， 生成 HCV 796; 5-环丙基-2-(4-氟苯基)-6-[(2-羟基乙基)(甲基磺酰基)氨基]-N-甲基-3-苯并呋喃甲酰胺 、 2-(N-(5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)benzofuran-6-yl)methylsulfonamido)ethyl dihydrogen phosphate 、 利巴韦林
  参考文献：
  名称：

  Design and synthesis of HCV agents with sequential triple inhibitory potentials

  摘要：

  The union of HCV-796, a potent selective HCV NS5B polymerase inhibitor, and Ribavirin, a molecule with activities against a wide spectrum of viruses, resulted in a class of new anti-HCV agents with a sequential triple inhibitory mechanism. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.156
• 作为产物：
  描述：

  phosphoric acid ((3aR,4R,6R,6aR)-6-(3-carbamoyl-[1,2,4]-triazol-1-yl)-2,2-dimethyl-tetrahydro-furo[3,4-d][1,3]dioxol-4-ylmethyl) ester 2-{[5-cyclopropyl-2-(4-fluorophenyl)-3-methylcarbamoylbenzofuran-6-yl]methanesulfonylamino}ethyl ester 在 dowex 50wx8-100 作用下， 以 甲醇 、 水 为溶剂， 反应 16.0h， 以9 mg的产率得到phosphoric acid ((2R,3S,4R,5R)-5-(3-carbamoyl-[1,2,4]-triazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-ylmethyl) ester 2-{[5-cyclopropyl-2-(4-fluorophenyl)-3-methylcarbamoylbenzofuran-6-yl]methanesulfonylamino}ethyl ester
  参考文献：
  名称：

  Design and synthesis of HCV agents with sequential triple inhibitory potentials

  摘要：

  The union of HCV-796, a potent selective HCV NS5B polymerase inhibitor, and Ribavirin, a molecule with activities against a wide spectrum of viruses, resulted in a class of new anti-HCV agents with a sequential triple inhibitory mechanism. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.156

文献信息

• Pre-Activated Nucleoside IMPDH Inhibitors As Anti-Infective Drugs
  申请人：Octagon Therapeutics Inc.

  公开号：US20210353660A1

  公开（公告）日：2021-11-18

  The present disclosure provides inosine-5′-monophosphate dehydrogenase (IMPDH)-inhibiting nucleoside derivatives having anti-infective activities, and methods of their synthesis and use.
• [EN] PRE-ACTIVATED NUCLEOSIDE IMPDH INHIBITORS AS ANTI-INFECTIVE DRUGS<br/>[FR] INHIBITEURS NUCLÉOSIDIQUES D'IMPDH PRÉ-ACTIVÉS EN TANT QUE MÉDICAMENTS ANTI-INFECTIEUX
  申请人：OCTAGON THERAPEUTICS INC

  公开号：WO2020072931A2

  公开（公告）日：2020-04-09

  The present disclosure provides inosine-5'-monophosphate dehydrogenase (IMPDH)-inhibiting nucleoside derivatives having anti-infective activities, and methods of their synthesis and use.
• Design and synthesis of HCV agents with sequential triple inhibitory potentials
  作者：Tianmin Zhu、Mahdi B. Fawzi、Michael Flint、Fangming Kong、Jan Szeliga、Russ Tsao、Anita Y.M. Howe、Weitao Pan

  DOI：10.1016/j.bmcl.2010.06.156

  日期：2010.9

  The union of HCV-796, a potent selective HCV NS5B polymerase inhibitor, and Ribavirin, a molecule with activities against a wide spectrum of viruses, resulted in a class of new anti-HCV agents with a sequential triple inhibitory mechanism. (C) 2010 Elsevier Ltd. All rights reserved.