{[(2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[({[({[(2S,3R,4R,5R)-5-[(2S,3R)-5-carbamoyl-2,3-dihydroxy-1,2,3,4-tetrahydropyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

• ChemBase编号: 2064
• 分子式: C21H32N7O19P3
• 平均质量: 779.435563
• 单一同位素质量: 779.09658173
• SMILES: NC(=O)C1=CN([C@@H](O)[C@H](O)C1)[C@@H]1O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](OP(=O)(O)O)[C@H]2O)n2cnc3c2ncnc3N)[C@H](O)[C@H]1O
• Canonical SMILES: O[C@@H]1[C@@H](O)[C@@H](O[C@H]1N1C=C(C[C@H]([C@@H]1O)O)C(=O)N)CO[P@](=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)n1cnc2c1ncnc2N)O)O
• InChI: InChI=1S/C21H32N7O19P3/c22-16-11-18(25-5-24-16)28(6-26-11)21-15(46-48(35,36)37)13(31)10(45-21)4-43-50(40,41)47-49(38,39)42-3-9-12(30)14(32)20(44-9)27-2-7(17(23)33)1-8(29)19(27)34/h2,5-6,8-10,12-15,19-21,29-32,34H,1,3-4H2,(H2,23,33)(H,38,39)(H,40,41)(H2,22,24,25)(H2,35,36,37)/t8-,9+,10+,12+,13+,14-,15-,19+,20-,21-/m1/s1
• InChIKey: LRAVAOPKUBJONV-MFVBCOROSA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[({[({[(2S,3R,4R,5R)-5-[(2S,3R)-5-carbamoyl-2,3-dihydroxy-1,2,3,4-tetrahydropyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
• IUPAC传统名: @5,6-dihydroxy-nadp
• 别名: 5,6-Dihydroxy-Nadp

登记号

• PubChem SID: 46506343; 160965518
• PubChem CID: 46936348

理论计算性质

JChem

• 里宾斯基五规则: false
• Acid pKa: 0.65010667
• 质子受体: 20
• 质子供体: 11
• LogD (pH = 5.5): -12.412972
• LogD (pH = 7.4): -14.140291
• Log P: -8.906737
• 摩尔折射率: 156.1709 cm^3
• 极化性: 62.996906 Å^3
• 极化表面积: 404.61 Å^2
• 可自由旋转的化学键: 13

ALOGPS 2.1

• 溶解度: 5.26e+00 g/l
• Log P: -1.42
• LOG S: -2.17

详细说明

DrugBank - DB02319

Drug information: experimental