![Adenosine, N(6)-[4-chlorobenzyl]-4'-[N-methylcarbamoyl]-4'-dehydroxymetyl-](/api/spectrum/CBE0mnAEWu2/structure.png?h=300&w=458 "Adenosine, N(6)-[4-chlorobenzyl]-4'-[N-methylcarbamoyl]-4'-dehydroxymetyl-")
| SpectraBase Compound ID | 3rYebgXI9Lz |
|---|---|
| InChI | InChI=1S/C18H19ClN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1 |
| InChIKey | CLVKBQNLNDAZMH-MOROJQBDSA-N |
| Mol Weight | 418.84 g/mol |
| Molecular Formula | C18H19ClN6O4 |
| Exact Mass | 418.115631 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CBE0mnAEWu2 |
|---|---|
| Name | Adenosine, N(6)-[4-chlorobenzyl]-4'-[N-methylcarbamoyl]-4'-dehydroxymetyl- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 418.115630812 u |
| Formula | C18H19ClN6O4 |
| InChI | InChI=1S/C18H19ClN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1 |
| InChIKey | CLVKBQNLNDAZMH-MOROJQBDSA-N |
| Molecular Weight | 418.841 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(Cl)C=C1 |