A3N
Summary
| Name: | 5'-deoxy-5'-(prop-2-yn-1-ylamino)adenosine |
| Formula: | C13 H16 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 304.305 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-deoxy-5'-(prop-2-yn-1-ylamino)adenosine |
| OpenEye OEToolkits | 1.7.6 | (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(prop-2-ynylamino)methyl]oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CNCC#C)N |
| InChI | InChI | 1.03 | InChI=1S/C13H16N6O3/c1-2-3-15-4-7-9(20)10(21)13(22-7)19-6-18-8-11(14)16-5-17-12(8)19/h1,5-7,9-10,13,15,20-21H,3-4H2,(H2,14,16,17)/t7-,9-,10-,13-/m1/s1 |
| InChIKey | InChI | 1.03 | WYZJLWUBEMXBJJ-QYVSTXNMSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CNCC#C)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.370 | Nc1ncnc2n(cnc12)[CH]3O[CH](CNCC#C)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C#CCNC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C#CCNCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O |
