[(2S,3S,4S,5S)-3,4-bis(acetyloxy)-5-(6-amino-9H-purin-9-yl)oxolan-2-yl]methyl acetate

• ChemBase编号: 119657
• 分子式: C16H19N5O7
• 平均质量: 393.35136
• 单一同位素质量: 393.12844797
• SMILES: n1([C@@H]2[C@H]([C@H]([C@@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)c2c(nc1)c(ncn2)N
• Canonical SMILES: CC(=O)O[C@H]1[C@@H](OC(=O)C)[C@@H](O[C@@H]1n1cnc2c1ncnc2N)COC(=O)C
• InChI: InChI=1S/C16H19N5O7/c1-7(22)25-4-10-12(26-8(2)23)13(27-9(3)24)16(28-10)21-6-20-11-14(17)18-5-19-15(11)21/h5-6,10,12-13,16H,4H2,1-3H3,(H2,17,18,19)/t10-,12-,13-,16-/m0/s1
• InChIKey: GCVZNVTXNUTBFB-SDPXSBNPSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,3S,4S,5S)-3,4-bis(acetyloxy)-5-(6-amino-9H-purin-9-yl)oxolan-2-yl]methyl acetate
• IUPAC传统名: [(2S,3S,4S,5S)-3,4-bis(acetyloxy)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
• 别名: (2S,3S,4S,5S)-2-(acetoxymethyl)-5-(6-amino-9H-purin-9-yl)tetrahydrofuran-3,4-diyl diacetate

登记号

• PubChem SID: 162107876
• PubChem CID: 1760836

理论计算性质

• Acid pKa: 18.535484
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.8827387
• LogD (pH = 7.4): -0.76924974
• Log P: -0.76758766
• 摩尔折射率: 90.6501 cm^3
• 极化性: 36.117744 Å^3
• 极化表面积: 157.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true