[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(2,6-dichloro-9H-purin-9-yl)oxan-2-yl]methyl acetate

• ChemBase编号: 81874
• 分子式: C19H20Cl2N4O9
• 平均质量: 519.2895
• 单一同位素质量: 518.0607336
• SMILES: n1(c2c(c(nc(n2)Cl)Cl)nc1)[C@H]1[C@@H]([C@@H](OC(=O)C)[C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)n1cnc2c1nc(Cl)nc2Cl
• InChI: InChI=1S/C19H20Cl2N4O9/c1-7(26)30-5-11-13(31-8(2)27)14(32-9(3)28)15(33-10(4)29)18(34-11)25-6-22-12-16(20)23-19(21)24-17(12)25/h6,11,13-15,18H,5H2,1-4H3/t11-,13-,14+,15-,18-/m1/s1
• InChIKey: IGFOITMJXBKXBP-BWOYXGKQSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(2,6-dichloro-9H-purin-9-yl)oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(2,6-dichloropurin-9-yl)oxan-2-yl]methyl acetate
• 别名: 3,5-di(acetyloxy)-2-[(acetyloxy)methyl]-6-(2,6-dichloro-9H-purin-9-yl)tetrahydro-2H-pyran-4-yl acetate

登记号

• MDL号: MFCD00219357
• PubChem SID: 162068993
• PubChem CID: 2777872

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.0067002
• LogD (pH = 7.4): 1.0103961
• Log P: 1.0104434
• 摩尔折射率: 112.1149 cm^3
• 极化性: 45.45637 Å^3
• 极化表面积: 158.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false