| SpectraBase Compound ID | Dlwcd3tOz1d |
|---|---|
| InChI | InChI=1S/C21H30N5O7P/c1-14-11-26(21(29)23-20(14)28)19-10-17(32-15(2)27)18(33-19)12-31-34(30,25-9-8-22-13-25)24-16-6-4-3-5-7-16/h8-9,11,13,16-19H,3-7,10,12H2,1-2H3,(H,24,30)(H,23,28,29)/t17-,18+,19+,34?/m0/s1 |
| InChIKey | PZJMTOHOVNOAQB-JOQRBTQLSA-N |
| Mol Weight | 495.47 g/mol |
| Molecular Formula | C21H30N5O7P |
| Exact Mass | 495.188285 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 90nhuRPCAHA |
|---|---|
| Name | 3'-Acetyldeoxythymidine-5'-cyclohexylamido(imidazolido)phosphate(diastereomer mixture) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 495.188285317 u |
| Formula | C21H30N5O7P |
| InChI | InChI=1S/C21H30N5O7P/c1-14-11-26(21(29)23-20(14)28)19-10-17(32-15(2)27)18(33-19)12-31-34(30,25-9-8-22-13-25)24-16-6-4-3-5-7-16/h8-9,11,13,16-19H,3-7,10,12H2,1-2H3,(H,24,30)(H,23,28,29)/t17-,18+,19+,34?/m0/s1 |
| InChIKey | PZJMTOHOVNOAQB-JOQRBTQLSA-N |
| Molecular Weight | 495.473 g/mol |
| SMILES | N(P(OC[C@@]1([C@](C[C@](N2C(NC(C(=C2)C)=O)=O)(O1)[H])(OC(C)=O)[H])[H])(=O)N1C=CN=C1)C1CCCCC1 |