[(2R,4R)-3,4-bis(benzoyloxy)-5-[2,4-dioxo-1,2,3,4-tetrahydro(2-13C,1,3-15N2)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate

• ChemBase编号: 160780
• 分子式: C30H24N2O9
• 平均质量: 559.49903263
• 单一同位素质量: 559.14560498
• SMILES: C1(OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)OC([C@H]1OC(=O)c1ccccc1)[15n]1[13c](=O)[15nH]c(=O)cc1
• Canonical SMILES: O=c1cc[15n]([13c](=O)[15nH]1)C1O[C@@H](C([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)COC(=O)c1ccccc1
• InChI: InChI=1S/C30H24N2O9/c33-23-16-17-32(30(37)31-23)26-25(41-29(36)21-14-8-3-9-15-21)24(40-28(35)20-12-6-2-7-13-20)22(39-26)18-38-27(34)19-10-4-1-5-11-19/h1-17,22,24-26H,18H2,(H,31,33,37)/t22-,24?,25-,26?/m1/s1/i30+1,31+1,32+1
• InChIKey: MPYUTOYNCCRZAC-NBDGSVPISA-N

名称和登记号

名称

• IUPAC标准名: [(2R,4R)-3,4-bis(benzoyloxy)-5-[2,4-dioxo-1,2,3,4-tetrahydro(2-^1^3C,1,3-^1^5N₂)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate
• IUPAC传统名: [(2R,4R)-3,4-bis(benzoyloxy)-5-[2,4-dioxo(2-^1^3C,1,3-^1^5N₂)-3H-pyrimidin-1-yl]oxolan-2-yl]methyl benzoate
• 别名: 1-D-Arabinofuranosyl-1H-pyrimidine-2,4-dione 13C,15N2 2',3',5'-Tribenzoate; 1-D-Arabinofuranosyluracil-13C,15N2 2',3',5'-Tribenzoate (α,β Mixture)

登记号

• PubChem SID: 162254915
• PubChem CID: 71313477

理论计算性质

• Acid pKa: 9.701299
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.0706306
• LogD (pH = 7.4): 5.068517
• Log P: 5.0706573
• 摩尔折射率: 142.0316 cm^3
• 极化性: 55.328968 Å^3
• 极化表面积: 137.54 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: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Yellow Syrup

详细说明

Toronto Research Chemicals - A764017

Antiviral agent.