![2',3'-di-o-Acetyl-5'-deoxy-5'-S-fluoro-5'-[(4-methoxyphenyl)-sulfonyl]-adenosine](/api/spectrum/LeFR3S0Ua5Q/structure.png?h=300&w=458 "2',3'-di-o-Acetyl-5'-deoxy-5'-S-fluoro-5'-[(4-methoxyphenyl)-sulfonyl]-adenosine")
| SpectraBase Compound ID | 2ib5zCTQ3FW |
|---|---|
| InChI | InChI=1S/C21H22FN5O8S/c1-10(28)33-15-16(18(22)36(30,31)13-6-4-12(32-3)5-7-13)35-21(17(15)34-11(2)29)27-9-26-14-19(23)24-8-25-20(14)27/h4-9,15-18,21H,1-3H3,(H2,23,24,25)/t15-,16+,17-,18-,21-/m0/s1 |
| InChIKey | UDXURZBHGFAQMA-UONLAYADSA-N |
| Mol Weight | 523.49 g/mol |
| Molecular Formula | C21H22FN5O8S |
| Exact Mass | 523.117312 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LeFR3S0Ua5Q |
|---|---|
| Name | 2',3'-di-o-Acetyl-5'-deoxy-5'-S-fluoro-5'-[(4-methoxyphenyl)-sulfonyl]-adenosine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 523.117312017 u |
| Formula | C21H22FN5O8S |
| InChI | InChI=1S/C21H22FN5O8S/c1-10(28)33-15-16(18(22)36(30,31)13-6-4-12(32-3)5-7-13)35-21(17(15)34-11(2)29)27-9-26-14-19(23)24-8-25-20(14)27/h4-9,15-18,21H,1-3H3,(H2,23,24,25)/t15-,16+,17-,18-,21-/m0/s1 |
| InChIKey | UDXURZBHGFAQMA-UONLAYADSA-N |
| Molecular Weight | 523.492 g/mol |
| SMILES | C=1N=C(C2=C(N1)N(C=N2)[C@@]1([C@@](OC(=O)C)([C@@](OC(=O)C)([C@@](O1)([C@@](F)(S(=O)(=O)C1=CC=C(OC)C=C1)[H])[H])[H])[H])[H])N |