[(2R,5S)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 2-hydroxybenzoate

• ChemBase编号: 796372
• 分子式: C15H15N3O5S
• 平均质量: 349.3617
• 单一同位素质量: 349.0732416
• SMILES: c1(C(=O)OC[C@@H]2O[C@@H](CS2)n2c(=O)nc(cc2)N)c(cccc1)O
• Canonical SMILES: Nc1ccn(c(=O)n1)[C@@H]1CS[C@@H](O1)COC(=O)c1ccccc1O
• InChI: InChI=1S/C15H15N3O5S/c16-11-5-6-18(15(21)17-11)12-8-24-13(23-12)7-22-14(20)9-3-1-2-4-10(9)19/h1-6,12-13,19H,7-8H2,(H2,16,17,21)/t12-,13+/m0/s1
• InChIKey: MUAWHSKZVSAWMH-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,5S)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 2-hydroxybenzoate
• IUPAC传统名: [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 2-hydroxybenzoate
• 别名: ((2R,5S)-5-(4-AMino-2-oxopyriMidin-1(2H)-yl)-1,3-oxathiolan-2-yl)Methyl 2-hydroxybenzoate

登记号

• CAS号: 173522-96-8

理论计算性质

• Acid pKa: 9.716871
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7466
• LogD (pH = 7.4): 1.7445544
• Log P: 1.746627
• 摩尔折射率: 86.9674 cm^3
• 极化性: 33.501373 Å^3
• 极化表面积: 114.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%