| SpectraBase Compound ID | Cyd6jNvXz6i |
|---|---|
| InChI | InChI=1S/C19H22N4O5S/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(29(26)27)8-9-28-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H,26,27)(H2,20,21,22)/b17-13+ |
| InChIKey | IRDLTFDHKOBMCB-GHRIWEEISA-N |
| Mol Weight | 418.47 g/mol |
| Molecular Formula | C19H22N4O5S |
| Exact Mass | 418.131091 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CHQe8D0ODSH |
|---|---|
| Name | 2-(N-((4-Amino-2-methyl-5-pyrimidinyl)methyl)formamido)-5-benzoyloxy-2-pentene-3-sulfinic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 418.131090993 u |
| Formula | C19H22N4O5S |
| InChI | InChI=1S/C19H22N4O5S/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(29(26)27)8-9-28-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H,26,27)(H2,20,21,22)/b17-13+ |
| InChIKey | IRDLTFDHKOBMCB-GHRIWEEISA-N |
| Molecular Weight | 418.468 g/mol |
| SMILES | C1(=NC(=C(C=N1)CN(C=O)\C(=C/(CCOC(=O)C1=CC=CC=C1)S(=O)O)C)N)C |