{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[({[({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid

• ChemBase编号: 3321
• 分子式: C19H28N7O24P5
• 平均质量: 893.326925
• 单一同位素质量: 892.98737796
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO[P@](=O)(O[P@@](=O)(O[P@@](=O)(O[P@](=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N)O)O)O)O)O
• InChI: InChI=1S/C19H28N7O24P5/c20-15-10-16(22-5-21-15)26(6-23-10)18-14(31)12(29)8(46-18)4-44-52(35,36)48-54(39,40)50-55(41,42)49-53(37,38)47-51(33,34)43-3-7-11(28)13(30)17(45-7)25-2-1-9(27)24-19(25)32/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,20,21,22)(H,24,27,32)/t7-,8-,11-,12-,13+,14+,17+,18+/m0/s1
• InChIKey: CPTLFMDLEWCNMJ-YZCDDZTHSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[({[({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid
• IUPAC传统名: [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[({[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)phosphinic acid
• 别名: P1-(Adenosine-5'-P5-(Uridine-5')Pentaphosphate

登记号

• PubChem SID: 46504722; 160966762
• PubChem CID: 46936748

理论计算性质

JChem

• Acid pKa: 0.3856845
• 质子受体: 22
• 质子供体: 11
• LogD (pH = 5.5): -16.750929
• LogD (pH = 7.4): -17.295076
• Log P: -9.68895
• 摩尔折射率: 166.3467 cm^3
• 极化性: 67.917015 Å^3
• 极化表面积: 460.29 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 0.29
• LOG S: -2.14
• 溶解度: 6.52e+00 g/l

详细说明

DrugBank - DB03664

Drug information: experimental