N-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-2-{6-[(naphthalen-1-ylmethyl)amino]-9H-purin-9-yl}oxolan-3-yl]-3,5-dimethoxybenzamide

• ChemBase编号: 3020
• 分子式: C30H30N6O6
• 平均质量: 570.5958
• 单一同位素质量: 570.22268271
• SMILES: COc1cc(cc(OC)c1)C(=O)N[C@@H]1[C@@H](O)[C@H](CO)O[C@H]1n1cnc2c1ncnc2NCc1cccc2c1cccc2
• Canonical SMILES: OC[C@@H]1O[C@H]([C@@H]([C@H]1O)NC(=O)c1cc(OC)cc(c1)OC)n1cnc2c1ncnc2NCc1cccc2c1cccc2
• InChI: InChI=1S/C30H30N6O6/c1-40-20-10-19(11-21(12-20)41-2)29(39)35-24-26(38)23(14-37)42-30(24)36-16-34-25-27(32-15-33-28(25)36)31-13-18-8-5-7-17-6-3-4-9-22(17)18/h3-12,15-16,23-24,26,30,37-38H,13-14H2,1-2H3,(H,35,39)(H,31,32,33)/t23-,24+,26-,30+/m0/s1
• InChIKey: OARVXDFNTLYMCJ-OYILCWTOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-2-{6-[(naphthalen-1-ylmethyl)amino]-9H-purin-9-yl}oxolan-3-yl]-3,5-dimethoxybenzamide
• IUPAC传统名: N-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-2-{6-[(naphthalen-1-ylmethyl)amino]purin-9-yl}oxolan-3-yl]-3,5-dimethoxybenzamide
• 别名: N-Naphthalen-1-Ylmethyl-2'-[3,5-Dimethoxybenzamido]-2'-Deoxy-Adenosine

登记号

• PubChem SID: 160966467; 46506163
• PubChem CID: 46936645

理论计算性质

JChem

• Acid pKa: 13.298191
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): 2.059202
• LogD (pH = 7.4): 2.1737905
• Log P: 2.1754868
• 摩尔折射率: 154.45 cm^3
• 极化性: 60.156216 Å^3
• 极化表面积: 152.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 2.62
• LOG S: -4.5
• 溶解度: 1.82e-02 g/l

详细说明

DrugBank - DB03331

Drug information: experimental