| SpectraBase Compound ID | IFxpNvsyxOf |
|---|---|
| InChI | InChI=1S/C21H24N3O9P/c1-14-12-24(21(27)23-20(14)26)19-11-17(31-15(2)25)18(32-19)13-30-34(28,29-10-6-9-22)33-16-7-4-3-5-8-16/h3-5,7-8,12,17-19H,6,10-11,13H2,1-2H3,(H,23,26,27)/t17-,18+,19+,34?/m0/s1 |
| InChIKey | PMHVZWZBHHXALV-JOQRBTQLSA-N |
| Mol Weight | 493.41 g/mol |
| Molecular Formula | C21H24N3O9P |
| Exact Mass | 493.125016 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8yAFw6ikvWH |
|---|---|
| Name | 3'-o-Acetyldeoxythymidine, 5'-phenyl(cyanoethyl)phosphate(diastereomer mixture) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 493.125016354 u |
| Formula | C21H24N3O9P |
| InChI | InChI=1S/C21H24N3O9P/c1-14-12-24(21(27)23-20(14)26)19-11-17(31-15(2)25)18(32-19)13-30-34(28,29-10-6-9-22)33-16-7-4-3-5-8-16/h3-5,7-8,12,17-19H,6,10-11,13H2,1-2H3,(H,23,26,27)/t17-,18+,19+,34?/m0/s1 |
| InChIKey | PMHVZWZBHHXALV-JOQRBTQLSA-N |
| Molecular Weight | 493.409 g/mol |
| SMILES | N1C(C(=CN(C1=O)[C@]1(C[C@@]([C@](O1)(COP(OCCC#N)(=O)Oc1ccccc1)[H])(OC(C)=O)[H])[H])C)=O |