Theophylline

Theophylline is a chemical compound registered under number CAS 58-55-9, with the molecular formula C₇H₈N₄O₂, and a molar mass of 180.16 g/mol.

The molecule contains 21 atoms connected by 22 chemical bonds. The full systematic IUPAC name of this compound is 1,3-dimethyl-7H-purine-2,6-dione. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, the partition coefficient logP = 0 (negative value, a hydrophilic compound), polar surface area PSA = 69.3 Ų, 1 donors and 3 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The widget above may be used for educational, research and commercial purposes.

Signal word: Danger

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• 📊 PubChem CID 2153 — NIH
• 🔬 NIST WebBook — spektroskopia
• 🌐 Wikidata
• 💊 ChEMBL — bioaktywność