| SpectraBase Compound ID | SEFNHtAqS3 |
|---|---|
| InChI | InChI=1S/C10H16N2O10P2S/c1-5-3-12(10(14)11-9(5)13)8-2-6(22-24(18,19)25)7(21-8)4-20-23(15,16)17/h3,6-8H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)(H2,18,19,25)/t6-,7+,8+/m0/s1 |
| InChIKey | PJSAFIHPJAIZRG-XLPZGREQSA-N |
| Mol Weight | 418.25 g/mol |
| Molecular Formula | C10H16N2O10P2S |
| Exact Mass | 418.00009 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BYvTftnVtqh |
|---|---|
| Name | 2'-Deoxy-5'-phosphothymidine-3'-phosphothioate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 418.000089883 u |
| Formula | C10H16N2O10P2S |
| InChI | InChI=1S/C10H16N2O10P2S/c1-5-3-12(10(14)11-9(5)13)8-2-6(22-24(18,19)25)7(21-8)4-20-23(15,16)17/h3,6-8H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)(H2,18,19,25)/t6-,7+,8+/m0/s1 |
| InChIKey | PJSAFIHPJAIZRG-XLPZGREQSA-N |
| Molecular Weight | 418.250 g/mol |
| SMILES | OP(OC[C@]1(O[C@](C[C@@]1(OP(O)(=S)O)[H])(N1C=C(C)C(NC1=O)=O)[H])[H])(=O)O |