![Adenosine, N(6)-[3-trifluoromethylbenzyl]-4'-[N-methylcarbamoyl]-](/api/spectrum/HFxLQAfxJVu/structure.png?h=300&w=458 "Adenosine, N(6)-[3-trifluoromethylbenzyl]-4'-[N-methylcarbamoyl]-")
| SpectraBase Compound ID | GZVe0LpLFwu |
|---|---|
| InChI | InChI=1S/C19H19F3N6O4/c1-23-17(31)14-12(29)13(30)18(32-14)28-8-27-11-15(25-7-26-16(11)28)24-6-9-2-4-10(5-3-9)19(20,21)22/h2-5,7-8,12-14,18,29-30H,6H2,1H3,(H,23,31)(H,24,25,26)/t12-,13+,14-,18+/m0/s1 |
| InChIKey | JKYLDTRTFQKBNI-MOROJQBDSA-N |
| Mol Weight | 452.39 g/mol |
| Molecular Formula | C19H19F3N6O4 |
| Exact Mass | 452.141988 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HFxLQAfxJVu |
|---|---|
| Name | Adenosine, N(6)-[3-trifluoromethylbenzyl]-4'-[N-methylcarbamoyl]- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 452.141987601 u |
| Formula | C19H19F3N6O4 |
| InChI | InChI=1S/C19H19F3N6O4/c1-23-17(31)14-12(29)13(30)18(32-14)28-8-27-11-15(25-7-26-16(11)28)24-6-9-2-4-10(5-3-9)19(20,21)22/h2-5,7-8,12-14,18,29-30H,6H2,1H3,(H,23,31)(H,24,25,26)/t12-,13+,14-,18+/m0/s1 |
| InChIKey | JKYLDTRTFQKBNI-MOROJQBDSA-N |
| Molecular Weight | 452.394 g/mol |
| SMILES | C1=NC2=C(N1[C@@]1(O[C@@]([C@@](O)([C@]1(O)[H])[H])(C(NC)=O)[H])[H])N=CN=C2NCC1=CC=C(C=C1)C(F)(F)F |