(S)-2-Amino-4-methyl-pentanoic acid (2R,3S,4R,5R)-2-{[(2R,3S,4R,5R)-5-(4-amino-2-oxo-2H-pyrimidin-1-yl)-4-hydroxy-2-hydroxymethyl-tetrahydro-furan-3-yloxy]-hydroxy-phosphoryloxymethyl}-5-(6-amino-purin-9-yl)-4-hydroxy-tetrahydro-furan-3-yl ester | 68767-52-2

• 分子结构分类: 有机化合物 - 核苷、核苷酸和类似物
• 英文名称: (S)-2-Amino-4-methyl-pentanoic acid (2R,3S,4R,5R)-2-{[(2R,3S,4R,5R)-5-(4-amino-2-oxo-2H-pyrimidin-1-yl)-4-hydroxy-2-hydroxymethyl-tetrahydro-furan-3-yloxy]-hydroxy-phosphoryloxymethyl}-5-(6-amino-purin-9-yl)-4-hydroxy-tetrahydro-furan-3-yl ester
• 英文别名: [(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-amino-4-methylpentanoate
• CAS: 68767-52-2
• 化学式: C₂₅H₃₆N₉O₁₂P
• 分子量: 685.588
• InChiKey: BFSNTZJXKNATGP-VJEZTQHQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -6.6
• 重原子数：
  47
• 可旋转键数：
  13
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  316
• 氢给体数：
  7
• 氢受体数：
  17

反应信息

• 作为产物：
  描述：

  [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(oxan-2-yloxy)-5-[2-oxo-4-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-1-yl]oxolan-3-yl]oxy-phenylsulfanylphosphoryl]oxymethyl]-5-[6-[bis[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-4-(oxan-2-yloxy)oxolan-3-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate 在 1,4-二氧六环 、 盐酸 、 palladium on barium sulfate 、 氢气 、 乙酰丙酮 、 三丁基氧化锡 、 锌 作用下， 生成 (S)-2-Amino-4-methyl-pentanoic acid (2R,3R,4R,5R)-5-{[(2R,3S,4R,5R)-5-(4-amino-2-oxo-2H-pyrimidin-1-yl)-4-hydroxy-2-hydroxymethyl-tetrahydro-furan-3-yloxy]-hydroxy-phosphoryloxymethyl}-2-(6-amino-purin-9-yl)-4-hydroxy-tetrahydro-furan-3-yl ester 、 (S)-2-Amino-4-methyl-pentanoic acid (2R,3S,4R,5R)-2-{[(2R,3S,4R,5R)-5-(4-amino-2-oxo-2H-pyrimidin-1-yl)-4-hydroxy-2-hydroxymethyl-tetrahydro-furan-3-yloxy]-hydroxy-phosphoryloxymethyl}-5-(6-amino-purin-9-yl)-4-hydroxy-tetrahydro-furan-3-yl ester
  参考文献：
  名称：

  Synthesis of cytidyl(3'-5')adenosine bearing 2'(3')-O-leucyl ester via a phosphorothioate triester intermediate

  摘要：

  DOI：

  10.1016/s0040-4020(01)86683-7

文献信息

• HOTODA, HITOSHI;SAITO, RYUICHI;SEKINE, MITSUO;HATA, TSUJIAKI, TETRAHEDRON, 46,(1990) N, C. 1181-1190
  作者：HOTODA, HITOSHI、SAITO, RYUICHI、SEKINE, MITSUO、HATA, TSUJIAKI

  DOI：——

  日期：——