| SpectraBase Spectrum ID |
CCd8I0VO9gS |
| Name |
7-(2-Chlorobenzyl)-1,3-dimethyl-8-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3,7-dihydro-1H-purine-2,6-dione |
| Comments |
Computed using HOSE algorithm |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
417.077471655 u |
| Formula |
C17H16ClN7O2S |
| InChI |
InChI=1S/C17H16ClN7O2S/c1-22-9-19-21-16(22)28-15-20-13-12(14(26)24(3)17(27)23(13)2)25(15)8-10-6-4-5-7-11(10)18/h4-7,9H,8H2,1-3H3 |
| InChIKey |
DSRBZQSBSYMYMG-UHFFFAOYSA-N |
| Molecular Weight |
417.875 g/mol |
| SMILES |
C12=C(N(CC3=C(Cl)C=CC=C3)C(=N1)SC=1N(C=NN1)C)C(=O)N(C(N2C)=O)C |
![7-(2-chlorobenzyl)-1,3-dimethyl-8-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3,7-dihydro-1H-purine-2,6-dione](/api/spectrum/CCd8I0VO9gS/structure.png?h=300&w=458 "7-(2-chlorobenzyl)-1,3-dimethyl-8-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3,7-dihydro-1H-purine-2,6-dione")
