3NZ
Summary
| Name: | 3'-deoxy-3'-[(O-methyl-L-tyrosyl)amino]adenosine |
| Formula: | C20 H25 N7 O5 |
| Formal charge: | 0 |
| Formula weight: | 443.456 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3'-deoxy-3'-[(O-methyl-L-tyrosyl)amino]adenosine |
| OpenEye OEToolkits | 1.7.6 | (2S)-N-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]-2-azanyl-3-(4-methoxyphenyl)propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC3C(OC(n2cnc1c(ncnc12)N)C3O)CO)C(N)Cc4ccc(OC)cc4 |
| InChI | InChI | 1.03 | InChI=1S/C20H25N7O5/c1-31-11-4-2-10(3-5-11)6-12(21)19(30)26-14-13(7-28)32-20(16(14)29)27-9-25-15-17(22)23-8-24-18(15)27/h2-5,8-9,12-14,16,20,28-29H,6-7,21H2,1H3,(H,26,30)(H2,22,23,24)/t12-,13+,14+,16+,20+/m0/s1 |
| InChIKey | InChI | 1.03 | FEUXXQHFLIJGOX-GJIZYBQMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)n3cnc4c(N)ncnc34)cc1 |
| SMILES | CACTVS | 3.385 | COc1ccc(C[CH](N)C(=O)N[CH]2[CH](O)[CH](O[CH]2CO)n3cnc4c(N)ncnc34)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1ccc(cc1)C[C@@H](C(=O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3ncnc4N)CO)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | COc1ccc(cc1)CC(C(=O)NC2C(OC(C2O)n3cnc4c3ncnc4N)CO)N |
