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

• ChemBase编号: 3298
• 分子式: C9H15N3O10P2
• 平均质量: 387.177022
• 单一同位素质量: 387.02326696
• SMILES: O[C@@H]1C[C@@H](O[C@H]1CO[P@](=O)(O)NP(=O)(O)O)n1ccc(=O)[nH]c1=O
• Canonical SMILES: O[C@@H]1C[C@@H](O[C@H]1CO[P@@](=O)(NP(=O)(O)O)O)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C9H15N3O10P2/c13-5-3-8(12-2-1-7(14)10-9(12)15)22-6(5)4-21-24(19,20)11-23(16,17)18/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H4,11,16,17,18,19,20)/t5-,6+,8-/m1/s1
• InChIKey: COFNIXBQVWFHTR-GKROBHDKSA-N

名称和登记号

名称

• IUPAC标准名: [({[(2S,3R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)amino]phosphonic acid
• IUPAC传统名: {[(2S,3R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}aminophosphonic acid
• 别名: 2,4(1h,3h)-pyrimidinedione, 1-[2-deoxy-5-o-[hydroxy(phosphonoamino)phosphinyl]-beta-d-erythro-pentofuranosyl]-; 2'-deoxyuridine 5'-alpha,beta-imido-diphosphate

登记号

• PubChem SID: 46506709; 160966740
• PubChem CID: 46936740

理论计算性质

JChem

• Acid pKa: 1.064379
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -8.268105
• LogD (pH = 7.4): -9.7313175
• Log P: -2.7891293
• 摩尔折射率: 74.7505 cm^3
• 极化性: 30.102592 Å^3
• 极化表面积: 194.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.28
• LOG S: -1.71
• 溶解度: 7.58e+00 g/l

详细说明

DrugBank - DB03641

Drug information: experimental