| SpectraBase Spectrum ID |
80LUxDR0Syc |
| Name |
Theophylline |
| Alternate Name(s) |
3,7-Dihydro-1,3-dimethyl-1h-purine-2,6-dione |
| Comments |
MONAID: JP011292 |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C7H8N4O2 |
| InChI |
InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) |
| InChIKey |
ZFXYFBGIUFBOJW-UHFFFAOYSA-N |
| Ionization Type |
EI-B |
| SMILES |
[nH]1c2C(N(C(N(c2nc1)C)=O)C)=O |
| SPLASH |
splash10-001i-9700000000-42baa18fccc5bad3ba1b |
| Source of Spectrum |
SRH-2022-11292-0 |
| Wiley ID |
1832897 |
