6FN
Summary
| Name: | 2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(tetrahydrogen triphosphate) |
| Formula: | C12 H15 F N5 O12 P3 |
| Formal charge: | 0 |
| Formula weight: | 533.193 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(tetrahydrogen triphosphate) |
| OpenEye OEToolkits | 2.0.4 | [[(2~{R},3~{S},5~{R})-5-(6-azanyl-2-fluoranyl-purin-9-yl)-2-ethynyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c21n(cnc1c(nc(n2)F)N)C3CC(C(COP(O)(OP(=O)(O)OP(O)(O)=O)=O)(C#C)O3)O |
| InChI | InChI | 1.03 | InChI=1S/C12H15FN5O12P3/c1-2-12(4-27-32(23,24)30-33(25,26)29-31(20,21)22)6(19)3-7(28-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19H,3-4H2,(H,23,24)(H,25,26)(H2,14,16,17)(H2,20,21,22)/t6-,7+,12+/m0/s1 |
| InChIKey | InChI | 1.03 | BUMPFXRZUYYODO-QRPMWFLTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(F)nc2n(cnc12)[C@H]3C[C@H](O)[C@@](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)(O3)C#C |
| SMILES | CACTVS | 3.385 | Nc1nc(F)nc2n(cnc12)[CH]3C[CH](O)[C](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)(O3)C#C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C#C[C@]1([C@H](C[C@@H](O1)n2cnc3c2nc(nc3N)F)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | C#CC1(C(CC(O1)n2cnc3c2nc(nc3N)F)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O |
