![#15;9-[5-o-Pivaloyl-3-deoxy-3-thio-3-S-(o-methyl-phosphorothiolate)-2-o-tert.-butyldimethylsilyl-beta-D-ribofuranosyl]-hypoxanthine-triethylammonium-salt](/api/spectrum/2b7WpCdhLi2/structure.png?h=300&w=458 "#15;9-[5-o-Pivaloyl-3-deoxy-3-thio-3-S-(o-methyl-phosphorothiolate)-2-o-tert.-butyldimethylsilyl-beta-D-ribofuranosyl]-hypoxanthine-triethylammonium-salt")
| SpectraBase Compound ID | 9GExdfFrXwz |
|---|---|
| InChI | InChI=1S/C22H37N4O8PSSi.C6H15N/c1-21(2,3)20(28)32-10-13-16(36-35(29,30)31-7)15(34-37(8,9)22(4,5)6)19(33-13)26-12-25-14-17(26)23-11-24-18(14)27;1-4-7(5-2)6-3/h11-13,15-16,19H,10H2,1-9H3,(H,29,30)(H,23,24,27);4-6H2,1-3H3/t13-,15-,16-,19-;/m0./s1 |
| InChIKey | AOMVJOQDCKTRBU-BFPXVWBPSA-N |
| Mol Weight | 677.9 g/mol |
| Molecular Formula | C28H52N5O8PSSi |
| Exact Mass | 677.304348 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2b7WpCdhLi2 |
|---|---|
| Name | #15;9-[5-o-Pivaloyl-3-deoxy-3-thio-3-S-(o-methyl-phosphorothiolate)-2-o-tert.-butyldimethylsilyl-beta-D-ribofuranosyl]-hypoxanthine-triethylammonium-salt |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 677.304348353 u |
| Formula | C28H52N5O8PSSi |
| InChI | InChI=1S/C22H37N4O8PSSi.C6H15N/c1-21(2,3)20(28)32-10-13-16(36-35(29,30)31-7)15(34-37(8,9)22(4,5)6)19(33-13)26-12-25-14-17(26)23-11-24-18(14)27;1-4-7(5-2)6-3/h11-13,15-16,19H,10H2,1-9H3,(H,29,30)(H,23,24,27);4-6H2,1-3H3/t13-,15-,16-,19-;/m0./s1 |
| InChIKey | AOMVJOQDCKTRBU-BFPXVWBPSA-N |
| Molecular Weight | 677.870 g/mol |
| SMILES | C([NH+](CC)CC)C.C1=NC2=C(C(N1)=O)N=CN2[C@@]1([C@@](O[Si](C)(C)C(C)(C)C)([C@@](SP(=O)(OC)[O-])([C@@](O1)(COC(=O)C(C)(C)C)[H])[H])[H])[H] |