(2S,3R,5S)-5-{[2-amino-6-chloro(4,6-13C2)pyrimidin-4-yl]amino}-3-(benzyloxy)-2-[(benzyloxy)methyl]cyclopentan-1-ol

• ChemBase编号: 159814
• 分子式: C24H27ClN4O3
• 平均质量: 456.93448968
• 单一同位素质量: 456.1838781
• SMILES: n1c(n[13c](c[13c]1Cl)N[C@H]1C[C@H]([C@H](C1O)COCc1ccccc1)OCc1ccccc1)N
• Canonical SMILES: Cl[13c]1nc(N)n[13c](c1)N[C@H]1C[C@H]([C@H](C1O)COCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C24H27ClN4O3/c25-21-12-22(29-24(26)28-21)27-19-11-20(32-14-17-9-5-2-6-10-17)18(23(19)30)15-31-13-16-7-3-1-4-8-16/h1-10,12,18-20,23,30H,11,13-15H2,(H3,26,27,28,29)/t18-,19+,20-,23?/m1/s1/i21+1,22+1
• InChIKey: RIJWOHFFCUHPAT-ODKJXCNJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,5S)-5-{[2-amino-6-chloro(4,6-^1^3C₂)pyrimidin-4-yl]amino}-3-(benzyloxy)-2-[(benzyloxy)methyl]cyclopentan-1-ol
• IUPAC传统名: (2S,3R,5S)-5-{[2-amino-6-chloro(4,6-^1^3C₂)pyrimidin-4-yl]amino}-3-(benzyloxy)-2-[(benzyloxy)methyl]cyclopentan-1-ol
• 别名: (1S,2S,3S,5S)-5-[(2-Amino-6-chloro-4-pyrimidinyl-13C2)amino]-3-(phenylmethoxy)-2-[(phenylmethoxy)methyl]cyclopentanol; 5-[(2-Amino-6-chloro-4-pyrimidinyl-13C2)amino]-3-(phenylmethoxy)-2-[(phenylmethoxy)methyl]cyclopentanol

登记号

• PubChem SID: 162253949
• PubChem CID: 71313148

理论计算性质

• Acid pKa: 14.173666
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.43826
• LogD (pH = 7.4): 3.5753987
• Log P: 3.5774682
• 摩尔折射率: 127.811 cm^3
• 极化性: 47.949738 Å^3
• 极化表面积: 102.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: White Solid

详细说明

Toronto Research Chemicals - A603347

Intermediate in the synthesis of labelled Entecavir (E558902).