[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-9-yl)oxolan-2-yl]methyl acetate

• ChemBase编号: 167886
• 分子式: C16H18N4O9
• 平均质量: 410.33552
• 单一同位素质量: 410.10737818
• SMILES: [nH]1c(=O)[nH]c2c(c1=O)ncn2[C@H]1[C@@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1n1cnc2c1[nH]c(=O)[nH]c2=O)COC(=O)C
• InChI: InChI=1S/C16H18N4O9/c1-6(21)26-4-9-11(27-7(2)22)12(28-8(3)23)15(29-9)20-5-17-10-13(20)18-16(25)19-14(10)24/h5,9,11-12,15H,4H2,1-3H3,(H2,18,19,24,25)/t9-,11-,12-,15-/m1/s1
• InChIKey: PRDVADIVOOTBMC-SDBHATRESA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-9-yl)oxolan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(2,6-dioxo-1,3-dihydropurin-9-yl)oxolan-2-yl]methyl acetate
• 别名: 2',3',5'-Triacetate Xanthosine; NSC 70898; Xanthosine Triacetate; 2,6-Dihydro-9-(2',3',5'-tri-O-acetyl-β-D-ribofuranosyl)purine

登记号

• CAS号: 61444-45-9
• PubChem SID: 162262019
• PubChem CID: 11732341

理论计算性质

• Acid pKa: 9.02658
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.48308527
• LogD (pH = 7.4): -0.49298024
• Log P: -0.48295602
• 摩尔折射率: 89.663 cm^3
• 极化性: 35.309593 Å^3
• 极化表面积: 164.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Pink Solid
• 熔点: 178-180°C