[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-[2-amino-6-oxo-8-(prop-2-en-1-yloxy)-6,9-dihydro-1H-purin-9-yl]oxolan-2-yl]methyl acetate

• ChemBase编号: 178849
• 分子式: C19H23N5O9
• 平均质量: 465.41402
• 单一同位素质量: 465.14957734
• SMILES: [C@H]1([C@@H](COC(=O)C)O[C@H]([C@@H]1OC(=O)C)n1c2nc([nH]c(=O)c2nc1OCC=C)N)OC(=O)C
• Canonical SMILES: C=CCOc1nc2c(n1[C@@H]1O[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)COC(=O)C)nc([nH]c2=O)N
• InChI: InChI=1S/C19H23N5O9/c1-5-6-29-19-21-12-15(22-18(20)23-16(12)28)24(19)17-14(32-10(4)27)13(31-9(3)26)11(33-17)7-30-8(2)25/h5,11,13-14,17H,1,6-7H2,2-4H3,(H3,20,22,23,28)/t11-,13-,14-,17-/m1/s1
• InChIKey: RMZFRBMLGRPGRN-LSCFUAHRSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-[2-amino-6-oxo-8-(prop-2-en-1-yloxy)-6,9-dihydro-1H-purin-9-yl]oxolan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-[2-amino-6-oxo-8-(prop-2-en-1-yloxy)-1H-purin-9-yl]oxolan-2-yl]methyl acetate
• 别名: Tri-O-acetyl-8-(2-propenyloxy)guanosine; Tri-O-acetyl-8-(allyloxy)guanosine

登记号

• PubChem SID: 164234759
• PubChem CID: 71440677

理论计算性质

• Acid pKa: 10.106575
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -0.1250489
• LogD (pH = 7.4): -0.12576775
• Log P: -0.1250134
• 摩尔折射率: 107.1748 cm^3
• 极化性: 41.82663 Å^3
• 极化表面积: 182.66 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide; Dimethylformamide; Methanol
• 外观: White Solid