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

• ChemBase编号: 171806
• 分子式: C16H19N5O8
• 平均质量: 409.35076
• 单一同位素质量: 409.12336259
• SMILES: [C@H]1([C@@H]([C@H](O[C@H]1n1c2c(nc1)c(nc(=O)[nH]2)N)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)nc2N)COC(=O)C
• InChI: InChI=1S/C16H19N5O8/c1-6(22)26-4-9-11(27-7(2)23)12(28-8(3)24)15(29-9)21-5-18-10-13(17)19-16(25)20-14(10)21/h5,9,11-12,15H,4H2,1-3H3,(H3,17,19,20,25)/t9-,11-,12-,15-/m1/s1
• InChIKey: QHMGQUDDESFBBM-SDBHATRESA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(6-amino-2-oxo-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(6-amino-2-oxo-3H-purin-9-yl)oxolan-2-yl]methyl acetate
• 别名: 1,2-Dihydro-2-oxo-adenosine 2',3',5'-Triacetate; 9-β-D-Ribofuranosylisoguanine Triacetate; Crotonosid Triacetate; Crotonoside Triacetate; Isoguanine Riboside Triacetate; 2-Hydroxyadenosine Triacetate; Isoguanosine Triacetate

登记号

• CAS号: 173098-06-1
• PubChem SID: 164227716
• PubChem CID: 71749563

理论计算性质

• Acid pKa: 10.868842
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.5155663
• LogD (pH = 7.4): -1.5153755
• Log P: -1.5152311
• 摩尔折射率: 91.6422 cm^3
• 极化性: 36.078545 Å^3
• 极化表面积: 173.43 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

• 外观: Off-White Solid
• 熔点: 240-245°C