| SpectraBase Spectrum ID |
4JvbaDWBKt9 |
| Name |
7-(3-Chlorobenzyl)-8-[(4-fluorobenzyl)sulfanyl]-1,3-dimethyl-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 |
444.082302871 u |
| Formula |
C21H18ClFN4O2S |
| InChI |
InChI=1S/C21H18ClFN4O2S/c1-25-18-17(19(28)26(2)21(25)29)27(11-14-4-3-5-15(22)10-14)20(24-18)30-12-13-6-8-16(23)9-7-13/h3-10H,11-12H2,1-2H3 |
| InChIKey |
DWNJBASZMJOCHA-UHFFFAOYSA-N |
| Molecular Weight |
444.912 g/mol |
| SMILES |
C12=C(N(CC3=CC(Cl)=CC=C3)C(=N1)SCC=1C=CC(=CC1)F)C(=O)N(C(N2C)=O)C |
![7-(3-Chlorobenzyl)-8-[(4-fluorobenzyl)sulfanyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione](/api/spectrum/4JvbaDWBKt9/structure.png?h=300&w=458 "7-(3-Chlorobenzyl)-8-[(4-fluorobenzyl)sulfanyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione")
