| SpectraBase Compound ID | CzadEgVLhRc |
|---|---|
| InChI | InChI=1S/C18H29N2O9PS/c1-11-9-20(17(23)19-15(11)21)14-8-12(29-30(24,31)27-7-6-25-5)13(28-14)10-26-16(22)18(2,3)4/h9,12-14H,6-8,10H2,1-5H3,(H,24,31)(H,19,21,23)/t12-,13+,14+,30?/m0/s1 |
| InChIKey | QGTDOVMJGVWNFB-CMXKDALQSA-N |
| Mol Weight | 480.47 g/mol |
| Molecular Formula | C18H29N2O9PS |
| Exact Mass | 480.133139 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | I65Zgujlnzd |
|---|---|
| Name | 5'-o-Pivaloylthymidine_3'-o-(2-methoxyethyl)-phosphorothioate;slower_migrating_isomer |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 480.133138685 u |
| Formula | C18H29N2O9PS |
| InChI | InChI=1S/C18H29N2O9PS/c1-11-9-20(17(23)19-15(11)21)14-8-12(29-30(24,31)27-7-6-25-5)13(28-14)10-26-16(22)18(2,3)4/h9,12-14H,6-8,10H2,1-5H3,(H,24,31)(H,19,21,23)/t12-,13+,14+,30?/m0/s1 |
| InChIKey | QGTDOVMJGVWNFB-CMXKDALQSA-N |
| Molecular Weight | 480.469 g/mol |
| Nominal Mass | 480 u |
| SMILES | C1(=O)C(=CN(C(N1)=O)[C@]1(C[C@@]([C@](O1)(COC(=O)C(C)(C)C)[H])(OP(OCCOC)(=S)O)[H])[H])C |