| SpectraBase Spectrum ID |
5pPtjd2eotL |
| Name |
1-[(6-Chloranyl-1,3-benzodioxol-5-yl)methyl]-3-methyl-7-(phenylmethyl)purine-2,6-dione |
| Comments |
Computed using HOSE algorithm |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
424.093832739 u |
| Formula |
C21H17ClN4O4 |
| InChI |
InChI=1S/C21H17ClN4O4/c1-24-19-18(25(11-23-19)9-13-5-3-2-4-6-13)20(27)26(21(24)28)10-14-7-16-17(8-15(14)22)30-12-29-16/h2-8,11H,9-10,12H2,1H3 |
| InChIKey |
UWJGCJVTGIJMTK-UHFFFAOYSA-N |
| Molecular Weight |
424.844 g/mol |
| SMILES |
C=1C=CC(CN2C3=C(N=C2)N(C(N(C3=O)CC=2C(=CC3=C(C2)OCO3)Cl)=O)C)=CC1 |
![1-[(6-Chloranyl-1,3-benzodioxol-5-yl)methyl]-3-methyl-7-(phenylmethyl)purine-2,6-dione](/api/spectrum/5pPtjd2eotL/structure.png?h=300&w=458 "1-[(6-Chloranyl-1,3-benzodioxol-5-yl)methyl]-3-methyl-7-(phenylmethyl)purine-2,6-dione")
