TND
Summary
| Name: | N-1,2,3,4-TETRAHYDRONAPHTH-1-YL-2'-[3,5-DIMETHOXYBENZAMIDO]-2'-DEOXY-ADENOSINE |
| Formula: | C29 H32 N6 O6 |
| Formal charge: | 0 |
| Formula weight: | 560.601 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2'-deoxy-2'-{[(3,5-dimethoxyphenyl)carbonyl]amino}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]adenosine |
| OpenEye OEToolkits | 1.5.0 | N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxy-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c1cc(OC)cc(OC)c1)NC6C(O)C(OC6n3cnc2c(ncnc23)NC5c4ccccc4CCC5)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1cc(OC)cc(c1)C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n3cnc4c(N[C@@H]5CCCc6ccccc56)ncnc34 |
| SMILES | CACTVS | 3.341 | COc1cc(OC)cc(c1)C(=O)N[CH]2[CH](O)[CH](CO)O[CH]2n3cnc4c(N[CH]5CCCc6ccccc56)ncnc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1cc(cc(c1)OC)C(=O)N[C@@H]2[C@@H]([C@H](O[C@H]2n3cnc4c3ncnc4N[C@@H]5CCCc6c5cccc6)CO)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | COc1cc(cc(c1)OC)C(=O)NC2C(C(OC2n3cnc4c3ncnc4NC5CCCc6c5cccc6)CO)O |
| InChI | InChI | 1.03 | 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 | InChI | 1.03 | FDZQGEIYGFPMOB-ZUURFMEUSA-N |
