[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl disulfanylphosphinate

• ChemBase编号: 2689
• 分子式: C10H15N2O6PS2
• 平均质量: 354.339661
• 单一同位素质量: 354.01091484
• SMILES: Cc1cn([C@H]2C[C@@H](O)[C@H](COP(=O)(S)S)O2)c(=O)[nH]c1=O
• Canonical SMILES: O[C@@H]1C[C@@H](O[C@H]1COP(=O)(S)S)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H15N2O6PS2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(18-8)4-17-19(16,20)21/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,20,21)/t6-,7+,8-/m1/s1
• InChIKey: KMPXQZWMYQHTNT-GJMOJQLCSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl disulfanylphosphinate
• IUPAC传统名: @thymidine-5'-(dithio)phosphate
• 别名: Thymidine-5'-(Dithio)Phosphate

登记号

• PubChem SID: 160966138; 46505644
• PubChem CID: 70789224; 46936547

理论计算性质

JChem

• Acid pKa: 0.8732936
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.8273292
• LogD (pH = 7.4): -2.8384728
• Log P: 0.24854241
• 摩尔折射率: 74.2673 cm^3
• 极化性: 31.66677 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.66
• LOG S: -2.83
• 溶解度: 5.28e-01 g/l

详细说明

DrugBank - DB02980

Drug information: experimental