EFA
Summary
| Name: | 5'-deoxy-2-ethynyl-5'-fluoroadenosine |
| Formula: | C12 H12 F N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 293.254 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-deoxy-2-ethynyl-5'-fluoroadenosine |
| OpenEye OEToolkits | 1.7.6 | (2R,3R,4S,5S)-2-(6-azanyl-2-ethynyl-purin-9-yl)-5-(fluoranylmethyl)oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FCC3OC(n2cnc1c(nc(C#C)nc12)N)C(O)C3O |
| InChI | InChI | 1.03 | InChI=1S/C12H12FN5O3/c1-2-6-16-10(14)7-11(17-6)18(4-15-7)12-9(20)8(19)5(3-13)21-12/h1,4-5,8-9,12,19-20H,3H2,(H2,14,16,17)/t5-,8-,9-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | QQEYBKXSSQIJRJ-JJNLEZRASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(nc2n(cnc12)[C@@H]3O[C@H](CF)[C@@H](O)[C@H]3O)C#C |
| SMILES | CACTVS | 3.385 | Nc1nc(nc2n(cnc12)[CH]3O[CH](CF)[CH](O)[CH]3O)C#C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C#Cc1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CF)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | C#Cc1nc(c2c(n1)n(cn2)C3C(C(C(O3)CF)O)O)N |
