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

• ChemBase编号: 2380
• 分子式: C27H33N9O16P2
• 平均质量: 801.549142
• 单一同位素质量: 801.15204928
• SMILES: Cc1cc2c(nc3c(=O)[nH]c(=O)nc3n2C[C@@H](O)[C@@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)n2cnc3c2ncnc3N)c(O)c1C
• 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)c(O)c(c(c1)C)C
• InChI: InChI=1S/C27H33N9O16P2/c1-9-3-11-15(18(39)10(9)2)32-17-24(33-27(44)34-25(17)43)35(11)4-12(37)19(40)13(38)5-49-53(45,46)52-54(47,48)50-6-14-20(41)21(42)26(51-14)36-8-31-16-22(28)29-7-30-23(16)36/h3,7-8,12-14,19-21,26,37-42H,4-6H2,1-2H3,(H,45,46)(H,47,48)(H2,28,29,30)(H,34,43,44)/t12-,13-,14+,19-,20+,21-,26-/m1/s1
• InChIKey: BJSUUWFQAMLNKU-OTUUNQSTSA-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)-2,3,4-trihydroxy-5-{6-hydroxy-7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}pentyl]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)-2,3,4-trihydroxy-5-{6-hydroxy-7,8-dimethyl-2,4-dioxo-3H-benzo[g]pteridin-10-yl}pentyl]oxyphosphinic acid
• 别名: 6-Hydroxy-Flavin-Adenine Dinucleotide

登记号

• PubChem SID: 46504763; 160965831
• PubChem CID: 6102560

理论计算性质

JChem

• Acid pKa: 1.7855748
• 质子受体: 20
• 质子供体: 10
• LogD (pH = 5.5): -7.4046125
• LogD (pH = 7.4): -8.278969
• Log P: -5.6008525
• 摩尔折射率: 179.4117 cm^3
• 极化性: 68.770134 Å^3
• 极化表面积: 376.65 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: -1.0
• LOG S: -2.24
• 溶解度: 4.66e+00 g/l

详细说明

DrugBank - DB02654

Drug information: experimental