4-[(1S,4S)-4-amino-4-carboxy-1-hydroxy-2-oxobutyl]-1-[(2R,3R,4R,5S)-5-[({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1$l^{5}-pyridin-1-ylium

• ChemBase编号: 2090
• 分子式: C26H35N8O18P2+
• 平均质量: 809.546422
• 单一同位素质量: 809.15445458
• SMILES: N[C@@H](CC(=O)[C@@H](O)c1cc[n+](cc1C(=O)N)[C@@H]1O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)n2cnc3c2ncnc3N)[C@H](O)[C@H]1O)C(=O)O
• Canonical SMILES: O=C([C@H](c1cc[n+](cc1C(=O)N)[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO[P@](=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N)O)O)O)C[C@@H](C(=O)O)N
• InChI: InChI=1S/C26H34N8O18P2/c27-11(26(42)43)3-12(35)16(36)9-1-2-33(4-10(9)22(29)41)24-19(39)17(37)13(50-24)5-48-53(44,45)52-54(46,47)49-6-14-18(38)20(40)25(51-14)34-8-32-15-21(28)30-7-31-23(15)34/h1-2,4,7-8,11,13-14,16-20,24-25,36-40H,3,5-6,27H2,(H6-,28,29,30,31,41,42,43,44,45,46,47)/p+1/t11-,13-,14-,16-,17-,18-,19+,20+,24+,25+/m0/s1
• InChIKey: RSVNLFPFYXGAGU-LYKGGFJWSA-O

名称和登记号

名称

• IUPAC标准名: 4-[(1S,4S)-4-amino-4-carboxy-1-hydroxy-2-oxobutyl]-1-[(2R,3R,4R,5S)-5-[({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1$l^{5}-pyridin-1-ylium
• IUPAC传统名: 4-[(1S,4S)-4-amino-4-carboxy-1-hydroxy-2-oxobutyl]-1-[(2R,3R,4R,5S)-5-{[({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1$l^{5}-pyridin-1-ylium
• 别名: Nicotinamide-Adenine-Dinucleotide-5-Hydroxy-4-Oxonorvaline

登记号

• PubChem SID: 160965544; 46506184
• PubChem CID: 46936359

理论计算性质

JChem

• Acid pKa: 0.7848876
• 质子受体: 20
• 质子供体: 11
• LogD (pH = 5.5): -16.35503
• LogD (pH = 7.4): -15.807854
• Log P: -14.745764
• 摩尔折射率: 172.0828 cm^3
• 极化性: 68.46938 Å^3
• 极化表面积: 418.88 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: -0.89
• LOG S: -2.42
• 溶解度: 3.22e+00 g/l

详细说明

DrugBank - DB02349

Drug information: experimental