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

• ChemBase编号: 2230
• 分子式: C22H29N7O13P2
• 平均质量: 661.452282
• 单一同位素质量: 661.12985728
• SMILES: NC(=O)c1ccc[n+](c1)[C@H]1C[C@H](COP(=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
• Canonical SMILES: O[C@H]1[C@H](O)[C@H](C[C@@H]1[n+]1cccc(c1)C(=O)N)COP(=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N)O)[O-]
• InChI: InChI=1S/C22H29N7O13P2/c23-19-14-21(26-8-25-19)29(9-27-14)22-18(33)17(32)13(41-22)7-40-44(37,38)42-43(35,36)39-6-11-4-12(16(31)15(11)30)28-3-1-2-10(5-28)20(24)34/h1-3,5,8-9,11-13,15-18,22,30-33H,4,6-7H2,(H5-,23,24,25,26,34,35,36,37,38)/t11-,12+,13+,15-,16-,17+,18-,22-/m1/s1
• InChIKey: DGPLSUKWXXSBCU-QQWIQQAJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160965683; 46507626
• PubChem CID: 46936408

理论计算性质

JChem

• Acid pKa: 1.792645
• 质子受体: 14
• 质子供体: 7
• LogD (pH = 5.5): -11.186946
• LogD (pH = 7.4): -11.448532
• Log P: -10.49636
• 摩尔折射率: 144.6133 cm^3
• 极化性: 57.163822 Å^3
• 极化表面积: 311.86 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.87
• LOG S: -2.54
• 溶解度: 2.06e+00 g/l

详细说明

DrugBank - DB02498

Drug information: experimental