Dataset
Theophylline
Chemical Info
| 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) |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)NC=N2 |
| InChI Key | ZFXYFBGIUFBOJW-UHFFFAOYSA-N |
| Molecular Formula | C7H8N4O2 |
| Exact Mass | 180.065 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | |
| License URL | https://creativecommons.org/licenses/by-nc/4.0 |
| Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA001341 |
| Version | |
| Author | |
| Maintainer | |
| Language | |
| MetadataCreated | 2024-01-11T22:32:29.273509 |
| MetadataModified | 2025-02-09T20:27:55.440914 |
| MetadataPublished | 2016-01-19 |
| Related Molecule |