| SpectraBase Spectrum ID |
2SLqtGjBYe3 |
| Name |
1-Butyl-3,7-dimethyl-9H-purine-2,6,8-trione |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
252.122240388 u |
| Formula |
C11H16N4O3 |
| InChI |
InChI=1S/C11H16N4O3/c1-4-5-6-15-9(16)7-8(14(3)11(15)18)12-10(17)13(7)2/h4-6H2,1-3H3,(H,12,17) |
| InChIKey |
MBVQHLSVHMDVNR-UHFFFAOYSA-N |
| Molecular Weight |
252.274 g/mol |
| SMILES |
C12=C(C(=O)N(C(N2C)=O)CCCC)N(C)C(N1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.95477 |
