[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3R,4R)-5-[8-(dimethylamino)-7-methyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl]oxy})phosphinic acid

• ChemBase编号: 3158
• 分子式: C28H36N10O15P2
• 平均质量: 814.590962
• 单一同位素质量: 814.18368376
• SMILES: CN(C)c1cc2c(cc1C)nc1c(=O)[nH]c(=O)nc1n2C[C@@H](O)[C@@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c1ncnc2N
• Canonical SMILES: O=c1[nH]c(=O)c2c(n1)n(C[C@H]([C@H]([C@@H](CO[P@](=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc3c1ncnc3N)O)O)O)O)O)c1c(n2)cc(c(c1)N(C)C)C
• InChI: InChI=1S/C28H36N10O15P2/c1-11-4-12-14(5-13(11)36(2)3)37(25-19(33-12)26(44)35-28(45)34-25)6-15(39)20(41)16(40)7-50-54(46,47)53-55(48,49)51-8-17-21(42)22(43)27(52-17)38-10-32-18-23(29)30-9-31-24(18)38/h4-5,9-10,15-17,20-22,27,39-43H,6-8H2,1-3H3,(H,46,47)(H,48,49)(H2,29,30,31)(H,35,44,45)/t15-,16-,17+,20-,21+,22-,27-/m1/s1
• InChIKey: UXOZEHHQWXVTPI-KEJZVSMNSA-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}(hydroxy)phosphoryl)oxy]({[(2R,3R,4R)-5-[8-(dimethylamino)-7-methyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl]oxy})phosphinic acid
• IUPAC传统名: {[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2R,3R,4R)-5-[8-(dimethylamino)-7-methyl-2,4-dioxo-3H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl]oxyphosphinic acid
• 别名: 8-Demethyl-8-Dimethylamino-Flavin-Adenine-Dinucleotide

登记号

• PubChem SID: 46506647; 160966602
• PubChem CID: 46936695

理论计算性质

JChem

• Acid pKa: 1.7834013
• 质子受体: 20
• 质子供体: 9
• LogD (pH = 5.5): -7.3065586
• LogD (pH = 7.4): -8.358016
• Log P: -6.196467
• 摩尔折射率: 186.8182 cm^3
• 极化性: 71.12163 Å^3
• 极化表面积: 359.66 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -0.71
• LOG S: -2.27
• 溶解度: 4.34e+00 g/l

详细说明

DrugBank - DB03482

Drug information: experimental