![1-[(2S,4S,5R)-5-[diethoxyphosphoryl(difluoro)methyl]-4-(4-methylphenyl)sulfonyl-2-oxolanyl]-5-methylpyrimidine-2,4-dione](/api/spectrum/3D4BVNvzxe7/structure.png?h=300&w=458 "1-[(2S,4S,5R)-5-[diethoxyphosphoryl(difluoro)methyl]-4-(4-methylphenyl)sulfonyl-2-oxolanyl]-5-methylpyrimidine-2,4-dione")
| SpectraBase Compound ID | 6gPuckHO924 |
|---|---|
| InChI | InChI=1S/C21H27F2N2O8PS/c1-5-31-34(28,32-6-2)21(22,23)18-16(35(29,30)15-9-7-13(3)8-10-15)11-17(33-18)25-12-14(4)19(26)24-20(25)27/h7-10,12,16-18H,5-6,11H2,1-4H3,(H,24,26,27)/t16-,17-,18-/m0/s1 |
| InChIKey | BIYHROIBKJBNCG-BZSNNMDCSA-N |
| Mol Weight | 536.48 g/mol |
| Molecular Formula | C21H27F2N2O8PS |
| Exact Mass | 536.11938 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3D4BVNvzxe7 |
|---|---|
| Name | 1-[(2S,4S,5R)-5-[Diethoxyphosphoryl(difluoro)methyl]-4-(4-methylphenyl)sulfonyl-2-oxolanyl]-5-methylpyrimidine-2,4-dione |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 536.119380327 u |
| Formula | C21H27F2N2O8PS |
| InChI | InChI=1S/C21H27F2N2O8PS/c1-5-31-34(28,32-6-2)21(22,23)18-16(35(29,30)15-9-7-13(3)8-10-15)11-17(33-18)25-12-14(4)19(26)24-20(25)27/h7-10,12,16-18H,5-6,11H2,1-4H3,(H,24,26,27)/t16-,17-,18-/m0/s1 |
| InChIKey | BIYHROIBKJBNCG-BZSNNMDCSA-N |
| Molecular Weight | 536.484 g/mol |
| SMILES | C([C@@]1([C@@](S(C2=CC=C(C=C2)C)(=O)=O)(C[C@@](N2C(NC(C(=C2)C)=O)=O)(O1)[H])[H])[H])(P(=O)(OCC)OCC)(F)F |