| SpectraBase Compound ID | I0tD9S476xa |
|---|---|
| InChI | InChI=1S/C16H27N4O8P/c1-4-25-29(24,18-6-5-17)26-9-13-12(27-11(3)21)7-14(28-13)20-8-10(2)15(22)19-16(20)23/h8,12-14H,4-7,9,17H2,1-3H3,(H,18,24)(H,19,22,23)/t12-,13+,14+,29?/m0/s1 |
| InChIKey | ZKFKHYMNNRORFB-XDBDKROASA-N |
| Mol Weight | 434.39 g/mol |
| Molecular Formula | C16H27N4O8P |
| Exact Mass | 434.156651 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BajWDJDDoMi |
|---|---|
| Name | 3'-Acetylthymidine-5'-o-ethyl-N-(2-aminoethyl)amidophosphate(diastereomer mixture) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 434.156650835 u |
| Formula | C16H27N4O8P |
| InChI | InChI=1S/C16H27N4O8P/c1-4-25-29(24,18-6-5-17)26-9-13-12(27-11(3)21)7-14(28-13)20-8-10(2)15(22)19-16(20)23/h8,12-14H,4-7,9,17H2,1-3H3,(H,18,24)(H,19,22,23)/t12-,13+,14+,29?/m0/s1 |
| InChIKey | ZKFKHYMNNRORFB-XDBDKROASA-N |
| Molecular Weight | 434.386 g/mol |
| SMILES | N1C(C(=CN([C@]2(C[C@@]([C@@](COP(=O)(NCCN)OCC)(O2)[H])(OC(C)=O)[H])[H])C1=O)C)=O |