A3T
Summary
| Name: | 3'-deoxy-3'-(L-threonylamino)adenosine |
| Formula: | C14 H21 N7 O5 |
| Formal charge: | 0 |
| Formula weight: | 367.36 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3'-deoxy-3'-(L-threonylamino)adenosine |
| OpenEye OEToolkits | 1.7.0 | (2S,3R)-N-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-azanyl-3-hydroxy-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC3C(OC(n2cnc1c(ncnc12)N)C3O)CO)C(N)C(O)C |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](O)[C@H](N)C(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.370 | C[CH](O)[CH](N)C(=O)N[CH]1[CH](O)[CH](O[CH]1CO)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@H]([C@@H](C(=O)N[C@@H]1[C@H](O[C@H]([C@@H]1O)n2cnc3c2ncnc3N)CO)N)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C(C(=O)NC1C(OC(C1O)n2cnc3c2ncnc3N)CO)N)O |
| InChI | InChI | 1.03 | InChI=1S/C14H21N7O5/c1-5(23)7(15)13(25)20-8-6(2-22)26-14(10(8)24)21-4-19-9-11(16)17-3-18-12(9)21/h3-8,10,14,22-24H,2,15H2,1H3,(H,20,25)(H2,16,17,18)/t5-,6-,7+,8-,10-,14-/m1/s1 |
| InChIKey | InChI | 1.03 | JYCQZCJEBNTMCV-JHJLZTHQSA-N |
