{[hydroxy({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy}({[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid

• ChemBase编号: 3401
• 分子式: C16H26N2O16P2
• 平均质量: 564.328962
• 单一同位素质量: 564.07575602
• SMILES: Cc1cn([C@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O
• Canonical SMILES: OC[C@@H]1O[C@H](O[P@](=O)(O[P@@](=O)(OC[C@@H]2O[C@H](C[C@H]2O)n2cc(C)c(=O)[nH]c2=O)O)O)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10-,11+,12-,13+,15-/m1/s1
• InChIKey: YSYKRGRSMLTJNL-LKRVTYCLSA-N

名称和登记号

名称

• IUPAC标准名: {[hydroxy({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy}({[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid
• IUPAC传统名: [(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxy({hydroxy[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl}oxy)phosphinic acid
• 别名: 2'deoxy-Thymidine-5'-Diphospho-Alpha-D-Glucose

登记号

• PubChem SID: 160966841; 46508412
• PubChem CID: 46936783

理论计算性质

JChem

• Acid pKa: 1.712605
• 质子受体: 13
• 质子供体: 8
• LogD (pH = 5.5): -8.128833
• LogD (pH = 7.4): -8.44857
• Log P: -3.7004194
• 摩尔折射率: 109.3022 cm^3
• 极化性: 45.309025 Å^3
• 极化表面积: 271.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.21
• LOG S: -1.7
• 溶解度: 1.12e+01 g/l

详细说明

DrugBank - DB03751

Drug information: experimental