3GO
Summary
| Name: | 4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitri le |
| Synonyms: | 5'-O-(4-cyanobenzyl)-8-[(quinolin-6-ylmethyl)amino]adenosine |
| Formula: | C28 H26 N8 O4 |
| Formal charge: | 0 |
| Formula weight: | 538.557 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-O-(4-cyanobenzyl)-8-[(quinolin-6-ylmethyl)amino]adenosine |
| OpenEye OEToolkits | 1.5.0 | 4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | N#Cc1ccc(cc1)COCC6OC(n3c(nc2c(ncnc23)N)NCc5cc4cccnc4cc5)C(O)C6O |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc5ccc6ncccc6c5)nc12 |
| SMILES | CACTVS | 3.341 | Nc1ncnc2n([CH]3O[CH](COCc4ccc(cc4)C#N)[CH](O)[CH]3O)c(NCc5ccc6ncccc6c5)nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc2cc(ccc2nc1)CNc3nc4c(ncnc4n3[C@H]5[C@@H]([C@@H]([C@H](O5)COCc6ccc(cc6)C#N)O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc2cc(ccc2nc1)CNc3nc4c(ncnc4n3C5C(C(C(O5)COCc6ccc(cc6)C#N)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C28H26N8O4/c29-11-16-3-5-17(6-4-16)13-39-14-21-23(37)24(38)27(40-21)36-26-22(25(30)33-15-34-26)35-28(36)32-12-18-7-8-20-19(10-18)2-1-9-31-20/h1-10,15,21,23-24,27,37-38H,12-14H2,(H,32,35)(H2,30,33,34)/t21-,23-,24-,27-/m1/s1 |
| InChIKey | InChI | 1.03 | DKJUQSPQYGQPBH-VBHAUSMQSA-N |
