N-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-2-(6-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino}-9H-purin-9-yl)oxolan-3-yl]-3,5-dimethoxybenzamide|N-1,2,3,4-Tetrahydronaphth-1-Yl-2'-[3,5-Dimethoxyb...

基本信息

化学结构

分子式

C₂₉H₃₂N₆O₆

分子量

560.60098

精确质量

560.23833277

电荷

InChI

InChI=1S/C29H32N6O6/c1-39-18-10-17(11-19(12-18)40-2)28(38)34-23-25(37)22(13-36)41-29(23)35-15-32-24-26(30-14-31-27(24)35)33-21-9-5-7-16-6-3-4-8-20(16)21/h3-4,6,8,10-12,14-15,21-23,25,29,36-37H,5,7,9,13H2,1-2H3,(H,34,38)(H,30,31,33)/t21-,22+,23-,25+,29-/m1/s1

InChIKey

FDZQGEIYGFPMOB-USBJVFBQSA-N

Canonic Smiles

OC[C@@H]1O[C@H]([C@@H]([C@H]1O)NC(=O)c1cc(OC)cc(c1)OC)n1cnc2c1ncnc2N[C@@H]1CCCc2c1cccc2

Isomeric Smiles

COc1cc(cc(OC)c1)C(=O)N[C@@H]1[C@@H](O)[C@H](CO)O[C@H]1n1cnc2c1ncnc2N[C@@H]1CCCc2ccccc12

计算属性

JChem

Acid pKa

13.296226

质子受体

质子供体