TFE
Summary
| Name: | 2'-O-[2-(TRIFLUORO)ETHYL] THYMIDINE-5'-MONOPHOSPHATE |
| Formula: | C12 H16 F3 N2 O9 P |
| Formal charge: | 0 |
| Formula weight: | 420.232 Da |
| Component type: | RNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5-methyl-2'-O-(2,2,2-trifluoroethyl)uridine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.5.0 | [(2R,3R,4R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-4-(2,2,2-trifluoroethoxy)oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | FC(F)(F)COC2C(O)C(OC2N1C(=O)NC(=O)C(=C1)C)COP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2OCC(F)(F)F)C(=O)NC1=O |
| SMILES | CACTVS | 3.341 | CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2OCC(F)(F)F)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OCC(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)OCC(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C12H16F3N2O9P/c1-5-2-17(11(20)16-9(5)19)10-8(24-4-12(13,14)15)7(18)6(26-10)3-25-27(21,22)23/h2,6-8,10,18H,3-4H2,1H3,(H,16,19,20)(H2,21,22,23)/t6-,7-,8-,10-/m1/s1 |
| InChIKey | InChI | 1.03 | YTGJEPUSXBDJRJ-FDDDBJFASA-N |
