3UA
Summary
| Name: | (2R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,3,4,4-tetrafluorotetrahydrofuran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
| Formula: | C15 H20 F4 N2 O15 P2 |
| Formal charge: | 0 |
| Formula weight: | 606.265 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,3,4,4-tetrafluorotetrahydrofuran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | [(2R,5S)-5-[(1R)-1,2-bis(oxidanyl)ethyl]-3,3,4,4-tetrakis(fluoranyl)oxolan-2-yl] [[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(F)(F)C3(F)F)C(O)CO)O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H20F4N2O15P2/c16-14(17)10(5(23)3-22)34-12(15(14,18)19)35-38(30,31)36-37(28,29)32-4-6-8(25)9(26)11(33-6)21-2-1-7(24)20-13(21)27/h1-2,5-6,8-12,22-23,25-26H,3-4H2,(H,28,29)(H,30,31)(H,20,24,27)/t5-,6-,8-,9-,10+,11-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | QGSSIXQRPAELEQ-UMEAPJPCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H](O)[C@@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)C(F)(F)C1(F)F |
| SMILES | CACTVS | 3.385 | OC[CH](O)[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)C(F)(F)C1(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3C(C([C@@H](O3)[C@@H](CO)O)(F)F)(F)F)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(O3)C(CO)O)(F)F)(F)F)O)O |
