AOC
Summary
| Name: | 5'-O-prop-2-yn-1-yladenosine |
| Formula: | C13 H15 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 305.289 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-prop-2-yn-1-yladenosine |
| OpenEye OEToolkits | 1.7.6 | (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(prop-2-ynoxymethyl)oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n2c1c(ncnc1n(c2)C3OC(C(O)C3O)COCC#C)N |
| InChI | InChI | 1.03 | InChI=1S/C13H15N5O4/c1-2-3-21-4-7-9(19)10(20)13(22-7)18-6-17-8-11(14)15-5-16-12(8)18/h1,5-7,9-10,13,19-20H,3-4H2,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1 |
| InChIKey | InChI | 1.03 | UZXXJOZIXHEZOC-QYVSTXNMSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#C)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.370 | Nc1ncnc2n(cnc12)[CH]3O[CH](COCC#C)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C#CCOC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C#CCOCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O |
