![9-[5-o-(2-Acetoxyisobutyryl)-3-deoxy-3-bromo-2-o-(phenoxythiocarbonyl)]adenosine](/api/spectrum/3qgMAJlrlOx/structure.png?h=300&w=458 "9-[5-o-(2-Acetoxyisobutyryl)-3-deoxy-3-bromo-2-o-(phenoxythiocarbonyl)]adenosine")
| SpectraBase Compound ID | 6bInQ1RVkMq |
|---|---|
| InChI | InChI=1S/C23H24BrN5O7S/c1-12(30)36-23(2,3)21(31)32-9-14-15(24)17(35-22(37)33-13-7-5-4-6-8-13)20(34-14)29-11-28-16-18(25)26-10-27-19(16)29/h4-8,10-11,14-15,17,20H,9H2,1-3H3,(H2,25,26,27) |
| InChIKey | NRRPARJDMCJUMG-UHFFFAOYSA-N |
| Mol Weight | 594.44 g/mol |
| Molecular Formula | C23H24BrN5O7S |
| Exact Mass | 593.057982 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3qgMAJlrlOx |
|---|---|
| Name | 9-[5-o-(2-Acetoxyisobutyryl)-3-deoxy-3-bromo-2-o-(phenoxythiocarbonyl)]adenosine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 593.057982300 u |
| Formula | C23H24BrN5O7S |
| InChI | InChI=1S/C23H24BrN5O7S/c1-12(30)36-23(2,3)21(31)32-9-14-15(24)17(35-22(37)33-13-7-5-4-6-8-13)20(34-14)29-11-28-16-18(25)26-10-27-19(16)29/h4-8,10-11,14-15,17,20H,9H2,1-3H3,(H2,25,26,27) |
| InChIKey | NRRPARJDMCJUMG-UHFFFAOYSA-N |
| Molecular Weight | 594.437 g/mol |
| SMILES | C1(N2C3=C(C(N)=NC=N3)N=C2)C(C(Br)C(O1)COC(C(OC(=O)C)(C)C)=O)OC(=S)OC=1C=CC=CC1 |