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

• ChemBase编号: 164357
• 分子式: C16H16ClIN4O7
• 平均质量: 538.67831
• 单一同位素质量: 537.97522455
• SMILES: [C@H]1([C@@H]([C@H](O[C@H]1n1c2c(nc1)c(nc(n2)I)Cl)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]1n1cnc2c1nc(I)nc2Cl)COC(=O)C
• InChI: InChI=1S/C16H16ClIN4O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)15(29-9)22-5-19-10-13(17)20-16(18)21-14(10)22/h5,9,11-12,15H,4H2,1-3H3/t9-,11-,12-,15-/m1/s1
• InChIKey: BYOJIJDSBSWKKE-SDBHATRESA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(6-chloro-2-iodo-9H-purin-9-yl)oxolan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(6-chloro-2-iodopurin-9-yl)oxolan-2-yl]methyl acetate
• 别名: 6-Chloro-2-iodo-9-β-D-ribofuranosyl-9H-purine Triacetate; 6-Chloro-2-iodo-9-(2',3',5'-tri-O-acetyl-β-D-ribofuranosyl)purine; 6-Chloro-2-iodo-9-(2',3',5'-tri-O-acetyl-beta-D-ribofuranosyl)purine

登记号

• CAS号: 5987-76-8
• PubChem SID: 162258492
• PubChem CID: 482588

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.336963
• LogD (pH = 7.4): 1.3369632
• Log P: 1.3369632
• 摩尔折射率: 104.2054 cm^3
• 极化性: 42.55654 Å^3
• 极化表面积: 131.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ether; Ethyl Acetate; Methanol
• 外观: White Solid
• 熔点: 181-183°C

安全信息

• TSCA收录: 否

产品相关信息

• 纯度: 95%