[(6-aminohexyl)oxy][({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid

• ChemBase编号: 2420
• 分子式: C15H27N3O12P2
• 平均质量: 503.335302
• 单一同位素质量: 503.10699658
• SMILES: NCCCCCCO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1ccc(=O)[nH]c1=O
• Canonical SMILES: NCCCCCCO[P@](=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1ccc(=O)[nH]c1=O)O)O
• InChI: InChI=1S/C15H27N3O12P2/c16-6-3-1-2-4-8-27-31(23,24)30-32(25,26)28-9-10-12(20)13(21)14(29-10)18-7-5-11(19)17-15(18)22/h5,7,10,12-14,20-21H,1-4,6,8-9,16H2,(H,23,24)(H,25,26)(H,17,19,22)/t10-,12-,13+,14+/m0/s1
• InChIKey: MLWJBKPFDKRHBM-SCUASFONSA-N

名称和登记号

名称

• IUPAC标准名: [(6-aminohexyl)oxy][({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid
• IUPAC传统名: (6-aminohexyl)oxy({[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)phosphinic acid
• 别名: 6-Aminohexyl-Uridine-C1,5'-Diphosphate

登记号

• PubChem SID: 160965871; 46507992
• PubChem CID: 46936459

理论计算性质

JChem

• Acid pKa: 1.8466158
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -4.925867
• LogD (pH = 7.4): -5.2944527
• Log P: -3.1301587
• 摩尔折射率: 105.4555 cm^3
• 极化性: 42.75838 Å^3
• 极化表面积: 227.41 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -0.58
• LOG S: -1.89
• 溶解度: 6.51e+00 g/l

详细说明

DrugBank - DB02696

Drug information: experimental