3UC
[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,5S,6R)-3,3,4,4-tetrafluoro-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)
| Created: | 2014-10-31 |
| Last modified: | 2015-01-21 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 58 |
| Chiral Atom Count | 7 |
| Bond Count | 60 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,5S,6R)-3,3,4,4-tetrafluoro-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name) |
| Systematic Name (OpenEye OEToolkits) | [[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,5S,6R)-3,3,4,4-tetrakis(fluoranyl)-6-(hydroxymethyl)-5-oxidanyl-oxan-2-yl] hydrogen phosphate |
| Formula | C15 H20 F4 N2 O15 P2 |
| Molecular Weight | 606.265 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(F)(F)C3(F)F)CO)O)O |
| SMILES | CACTVS | 3.385 | OC[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)C(F)(F)[CH]1O |
| 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(C(O3)CO)O)(F)F)(F)F)O)O |
| Canonical SMILES | CACTVS | 3.385 | OC[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)C(F)(F)[C@H]1O |
| Canonical SMILES | 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]([C@H](O3)CO)O)(F)F)(F)F)O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H20F4N2O15P2/c16-14(17)10(26)5(3-22)34-12(15(14,18)19)35-38(30,31)36-37(28,29)32-4-6-8(24)9(25)11(33-6)21-2-1-7(23)20-13(21)27/h1-2,5-6,8-12,22,24-26H,3-4H2,(H,28,29)(H,30,31)(H,20,23,27)/t5-,6-,8-,9-,10+,11-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | MUYRTPUNBLMMOR-UMEAPJPCSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 86580385 |
