(2R,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-(benzoyloxy)-2-[(benzoyloxy)methyl]-4-methyloxolan-3-yl benzoate

• ChemBase编号: 174371
• 分子式: C31H27N3O8
• 平均质量: 569.56138
• 单一同位素质量: 569.17981484
• SMILES: [C@@H]1(C([C@@H](O[C@@H]1COC(=O)c1ccccc1)n1c(=O)nc(cc1)N)(C)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: Nc1ccn(c(=O)n1)[C@@H]1O[C@@H]([C@H](C1(C)OC(=O)c1ccccc1)OC(=O)c1ccccc1)COC(=O)c1ccccc1
• InChI: InChI=1S/C31H27N3O8/c1-31(42-28(37)22-15-9-4-10-16-22)25(41-27(36)21-13-7-3-8-14-21)23(19-39-26(35)20-11-5-2-6-12-20)40-29(31)34-18-17-24(32)33-30(34)38/h2-18,23,25,29H,19H2,1H3,(H2,32,33,38)/t23-,25-,29-,31-/m1/s1
• InChIKey: IRAMWHWZWCXMKB-RDWHIKKYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-(benzoyloxy)-2-[(benzoyloxy)methyl]-4-methyloxolan-3-yl benzoate
• IUPAC传统名: (2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(benzoyloxy)-2-[(benzoyloxy)methyl]-4-methyloxolan-3-yl benzoate
• 别名: 2'-C-Methylcytidine 2',3',5'-Tribenzoate; 2'-C-Methyl-2',3',5'-tri-O-benzoylcytidine

登记号

• CAS号: 640725-69-5
• PubChem SID: 164230281
• PubChem CID: 46782319

理论计算性质

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.9689584
• LogD (pH = 7.4): 4.968959
• Log P: 4.968959
• 摩尔折射率: 148.649 cm^3
• 极化性: 57.793514 Å^3
• 极化表面积: 146.82 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Acetonitrile; Chloroform; Methanol,
• 外观: Light Tan Crystalline Solid