N5A
Summary
| Name: | 5'-N-[(2-AMINO)ETHYL CARBOXAMIDO] ADENOSINE |
| Synonyms: | (2S,3S,4R,5R)-N-(2-AMINOETHYL)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-CARBOXAMIDE |
| Formula: | C12 H17 N7 O4 |
| Formal charge: | 0 |
| Formula weight: | 323.308 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,3S,4R,5R)-N-(2-aminoethyl)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-carboxamide (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (2S,3S,4R,5R)-N-(2-aminoethyl)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolane-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NCCN)C3OC(n2cnc1c(ncnc12)N)C(O)C3O |
| SMILES_CANONICAL | CACTVS | 3.341 | NCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.341 | NCCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NCCN)O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NCCN)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C12H17N7O4/c13-1-2-15-11(22)8-6(20)7(21)12(23-8)19-4-18-5-9(14)16-3-17-10(5)19/h3-4,6-8,12,20-21H,1-2,13H2,(H,15,22)(H2,14,16,17)/t6-,7+,8-,12+/m0/s1 |
| InChIKey | InChI | 1.03 | XZUQLQNOMFGRFJ-FLNNQWSLSA-N |
