{[hydroxy({[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}phosphonic acid

• ChemBase编号: 2806
• 分子式: C10H16N2O11P2
• 平均质量: 402.188362
• 单一同位素质量: 402.0229326
• SMILES: Cc1cn([C@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
• Canonical SMILES: O[C@@H]1C[C@@H](O[C@H]1CO[P@](=O)(OP(=O)(O)O)O)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8-/m1/s1
• InChIKey: UJLXYODCHAELLY-GJMOJQLCSA-N

名称和登记号

名称

• IUPAC标准名: {[hydroxy({[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}phosphonic acid
• IUPAC传统名: @thymidine-5'- diphosphate
• 别名: Thymidine-5'- Diphosphate

登记号

• PubChem SID: 160966254; 46505634
• PubChem CID: 46936575

理论计算性质

JChem

• Acid pKa: 1.7517481
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -6.0791755
• LogD (pH = 7.4): -6.709659
• Log P: -1.6644181
• 摩尔折射率: 77.1578 cm^3
• 极化性: 31.347305 Å^3
• 极化表面积: 192.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.87
• LOG S: -1.76
• 溶解度: 6.94e+00 g/l

详细说明

DrugBank - DB03103

Drug information: experimental