| SpectraBase Compound ID | ELc4y1xSd2f |
|---|---|
| InChI | InChI=1S/C15H20N3O9P/c1-9-7-18(15(21)17-14(9)20)13-6-11(26-10(2)19)12(27-13)8-25-28(22,23)24-5-3-4-16/h7,11-13H,3,5-6,8H2,1-2H3,(H,22,23)(H,17,20,21)/t11-,12+,13+/m0/s1 |
| InChIKey | NMJYHLVCVQPQDX-YNEHKIRRSA-N |
| Mol Weight | 417.31 g/mol |
| Molecular Formula | C15H20N3O9P |
| Exact Mass | 417.093716 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GcVsib0XMT7 |
|---|---|
| Name | 3'-o-Acetyldeoxythymidine, 5'-cyanoethylphosphate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 417.093716225 u |
| Formula | C15H20N3O9P |
| InChI | InChI=1S/C15H20N3O9P/c1-9-7-18(15(21)17-14(9)20)13-6-11(26-10(2)19)12(27-13)8-25-28(22,23)24-5-3-4-16/h7,11-13H,3,5-6,8H2,1-2H3,(H,22,23)(H,17,20,21)/t11-,12+,13+/m0/s1 |
| InChIKey | NMJYHLVCVQPQDX-YNEHKIRRSA-N |
| Molecular Weight | 417.311 g/mol |
| SMILES | OP(OC[C@@]1([C@](C[C@](N2C(NC(C(=C2)C)=O)=O)(O1)[H])(OC(C)=O)[H])[H])(=O)OCCC#N |