Theophylline is a methylxanthine compound commonly utilized in analytical laboratories for chemical characterization, reference standard development, chromatographic validation, pharmaceutical compound analysis, and xanthine chemistry research. Structurally related to caffeine and theobromine, theophylline possesses a fused purine-derived xanthine framework containing two N-methyl substituents and multiple carbonyl functionalities. Its well-characterized molecular structure and established analytical profile make it useful for chromatographic, spectroscopic, physicochemical, and comparative methylxanthine studies. IsoPep Sciences supplies this material exclusively as a laboratory research chemical for analytical and scientific investigation.

Chemical Profile

Chemical Name: Theophylline

IUPAC Name: 1,3-Dimethyl-7H-purine-2,6-dione

CAS Number: 58-55-9

Molecular Formula: C7H8N4O2

Molecular Weight: 180.16 g/mol

Chemical Class: Methylxanthine / purine-2,6-dione derivative

Synonyms:

• Theophylline
• 1,3-Dimethylxanthine
• 1,3-Dimethyl-7H-purine-2,6-dione
• 1,3-Dimethyl-2,6(1H,3H)-purinedione
• Theocine

Appearance: White crystalline powder or crystalline solid

Purity: Refer to batch-specific Certificate of Analysis

Structural Characteristics

Theophylline is a dimethylated xanthine derivative characterized by a bicyclic heterocyclic purine framework. Its molecular structure contains a fused imidazole-pyrimidinedione ring system incorporating four nitrogen atoms, two carbonyl groups, and methyl substituents at the N-1 and N-3 positions.

The compound is structurally related to other naturally occurring methylxanthines, particularly caffeine and theobromine. Theophylline is specifically classified as 1,3-dimethylxanthine, while caffeine contains an additional methyl substituent and theobromine exhibits a different methyl-substitution pattern. These structural differences can produce distinguishable chromatographic retention behavior, spectroscopic characteristics, physicochemical properties, and crystallization profiles.

Theophylline has a molecular formula of C7H8N4O2 and a molecular weight of approximately 180.16 g/mol. Its conjugated heterocyclic system and carbonyl functionalities provide characteristic ultraviolet and infrared spectroscopic features that may be utilized during analytical identification and method development.

The presence of multiple nitrogen-containing heterocyclic sites, carbonyl groups, and hydrogen-bonding functionality can also influence intermolecular association, crystal packing, solubility, and solid-state behavior. These characteristics make theophylline useful as a model compound in analytical and physicochemical investigations involving methylxanthine chemistry.

Analytical Considerations

Typical laboratory characterization may include:

• High-Performance Liquid Chromatography (HPLC)
• Ultra-Performance Liquid Chromatography (UPLC)
• Liquid Chromatography–Mass Spectrometry (LC-MS)
• Gas Chromatography–Mass Spectrometry (GC-MS), where method conditions and sample preparation are appropriate
• Proton Nuclear Magnetic Resonance (^1H NMR)
• Carbon-13 Nuclear Magnetic Resonance (^13C NMR)
• Fourier Transform Infrared Spectroscopy (FTIR)
• Ultraviolet-Visible Spectroscopy (UV-Vis)
• High-Resolution Mass Spectrometry (HRMS)
• Melting point analysis
• Differential Scanning Calorimetry (DSC), where solid-state characterization is required

Because theophylline belongs to the methylxanthine family, analytical methods designed to differentiate closely related compounds such as caffeine, theobromine, and other xanthine derivatives may be particularly useful during identity and purity assessment.

Chromatographic separation parameters should be selected with consideration for the structural similarity of methylxanthine compounds. Spectroscopic and mass-based analytical techniques may provide complementary structural information when confirming compound identity.

Batch-specific Certificates of Analysis should be referenced when available.

Handling & Storage

• Store in a tightly sealed container.
• Protect from excessive heat, moisture, and direct sunlight.
• Store in a cool, dry environment.
• Minimize unnecessary exposure to ambient moisture during laboratory handling.
• Handle using appropriate laboratory PPE.
• Avoid inhalation of dust and direct skin or eye contact.
• Use only in properly equipped laboratory environments.
• Prevent cross-contamination with other laboratory reference materials or chemical standards.
• Consult the applicable Safety Data Sheet (SDS) before handling.

Research Use Disclaimer

This product is supplied exclusively for legitimate laboratory research, analytical testing, and scientific investigation. It is not intended for human consumption, veterinary use, therapeutic applications, food use, cosmetic use, or household use. Researchers are responsible for handling this material in accordance with applicable laboratory safety procedures and regulations.