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

• ChemBase编号: 2598
• 分子式: C10H15N2O13P3
• 平均质量: 464.152983
• 单一同位素质量: 463.97869844
• SMILES: Cc1cn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)C=C2)c(=O)[nH]c1=O
• Canonical SMILES: O=c1[nH]c(=O)n(cc1C)[C@H]1C=C[C@H](O1)CO[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O
• InChI: InChI=1S/C10H15N2O13P3/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h2-4,7-8H,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1
• InChIKey: ODSQODTUNULBHF-JGVFFNPUSA-N

名称和登记号

名称

• IUPAC标准名: {[hydroxy({[hydroxy({[(2S,5R)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}phosphonic acid
• IUPAC传统名: [hydroxy({hydroxy[(2S,5R)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxyphosphoryl}oxy)phosphoryl]oxyphosphonic acid
• 别名: 2',3'-Dehydro-2',3'-Deoxy-Thymidine 5'-Triphosphate

登记号

• PubChem SID: 46508611; 160966047
• PubChem CID: 65355

理论计算性质

JChem

• Acid pKa: 0.8751447
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -7.892049
• LogD (pH = 7.4): -8.620616
• Log P: -1.1989691
• 摩尔折射率: 87.935 cm^3
• 极化性: 35.15292 Å^3
• 极化表面积: 218.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.39
• LOG S: -1.93
• 溶解度: 5.45e+00 g/l

详细说明

DrugBank - DB02887

Drug information: experimental