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

• ChemBase编号: 2075
• 分子式: C27H33N9O15P2
• 平均质量: 785.549742
• 单一同位素质量: 785.15713466
• SMILES: Cc1cc2c(cc1C)n(C[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)n1cnc3c1ncnc3N)c1nc(=O)[nH]c(=O)c1n2
• 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)C)C
• InChI: InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15-,16+,19-,20+,21-,26-/m1/s1
• InChIKey: VWWQXMAJTJZDQX-BPNHSMJKSA-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-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy})phosphinic acid
• IUPAC传统名: @flavin-adenine dinucleotide
• 别名: Flavin-N7 Protonated-Adenine Dinucleotide

登记号

• PubChem SID: 160965529; 46507048
• PubChem CID: 5702617

理论计算性质

JChem

• Acid pKa: 1.7855749
• 质子受体: 19
• 质子供体: 9
• LogD (pH = 5.5): -7.100734
• LogD (pH = 7.4): -7.9569144
• Log P: -5.297286
• 摩尔折射率: 177.4308 cm^3
• 极化性: 68.072075 Å^3
• 极化表面积: 356.42 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: -0.78
• LOG S: -2.27
• 溶解度: 4.25e+00 g/l

详细说明

DrugBank - DB02332

Drug information: experimental