| SpectraBase Compound ID | 3The7rPyYDP |
|---|---|
| InChI | InChI=1S/C16H21N4O8P/c1-11-9-20(16(23)19-15(11)22)14-8-12(21)13(28-14)10-27-29(24,25-6-2-4-17)26-7-3-5-18/h9,12-14,21H,2-3,6-8,10H2,1H3,(H,19,22,23)/t12-,13+,14+/m0/s1 |
| InChIKey | UMRUGBLCOUZMJD-BFHYXJOUSA-N |
| Mol Weight | 428.34 g/mol |
| Molecular Formula | C16H21N4O8P |
| Exact Mass | 428.109701 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LS9a2rgQm3u |
|---|---|
| Name | Deoxythymidine, 5'-bis(cyanoethyl)phosphate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 428.109700642 u |
| Formula | C16H21N4O8P |
| InChI | InChI=1S/C16H21N4O8P/c1-11-9-20(16(23)19-15(11)22)14-8-12(21)13(28-14)10-27-29(24,25-6-2-4-17)26-7-3-5-18/h9,12-14,21H,2-3,6-8,10H2,1H3,(H,19,22,23)/t12-,13+,14+/m0/s1 |
| InChIKey | UMRUGBLCOUZMJD-BFHYXJOUSA-N |
| Molecular Weight | 428.338 g/mol |
| SMILES | N1C(C(=CN([C@]2(C[C@@]([C@](O2)(COP(OCCC#N)(=O)OCCC#N)[H])(O)[H])[H])C1=O)C)=O |