[(2R,3S,5R)-5-[2-(2-methylpropanamido)-6-oxo-6,9-dihydro-1H-purin-9-yl]-3,4-bis[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate

• ChemBase编号: 171776
• 分子式: C26H37N5O9
• 平均质量: 563.60008
• 单一同位素质量: 563.25912779
• SMILES: n1([C@H]2C([C@H]([C@H](O2)COC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)cnc2c1nc([nH]c2=O)NC(=O)C(C)C
• Canonical SMILES: O=C(C(C)C)OC1[C@@H](OC(=O)C(C)C)[C@H](O[C@H]1n1cnc2c1nc(NC(=O)C(C)C)[nH]c2=O)COC(=O)C(C)C
• InChI: InChI=1S/C26H37N5O9/c1-11(2)20(32)29-26-28-19-16(21(33)30-26)27-10-31(19)22-18(40-25(36)14(7)8)17(39-24(35)13(5)6)15(38-22)9-37-23(34)12(3)4/h10-15,17-18,22H,9H2,1-8H3,(H2,28,29,30,32,33)/t15-,17+,18?,22-/m1/s1
• InChIKey: DDEJRIIPKABPRC-CRTRPISOSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,5R)-5-[2-(2-methylpropanamido)-6-oxo-6,9-dihydro-1H-purin-9-yl]-3,4-bis[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate
• IUPAC传统名: [(2R,3S,5R)-5-[2-(2-methylpropanamido)-6-oxo-1H-purin-9-yl]-3,4-bis[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate
• 别名: 2-Isobutyramido Guanosine 2’,3’,5’-Tris(2-methylpropanoate); N-(2-Methyl-1-oxopropyl) Guanosine 2',3',5'-Tris(2-methylpropanoate); 2-Isobutyramido Guanosine 2',3',5'-Tris(isobutanoate)

登记号

• CAS号: 70337-80-3
• PubChem SID: 164227686
• PubChem CID: 71749547

理论计算性质

• Acid pKa: 9.027048
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 3.5225704
• LogD (pH = 7.4): 3.5137243
• Log P: 3.5226882
• 摩尔折射率: 138.325 cm^3
• 极化性: 54.20851 Å^3
• 极化表面积: 176.51 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; DMSO; Methanol
• 外观: Off-White Foam

详细说明

Toronto Research Chemicals - I789150

Protected Guanosine derivative.