Theophylline

Theophylline

CAS 58-55-9  ·  C7H8N4O2  ·  MW 180.16 g/mol

Theophylline (CAS 58-55-9) — full MolGod record →
Safety data sheet with all sections: GHS classification, transport, regulatory status, spectra, 3D model and literature.
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3D model Theophylline, CAS 58-55-9, molecular formula C7H8N4O2, molar mass 180.16 g/mol

Model views

  • Theophylline (CAS 58-55-9) – ball-and-stick 3D model, MolGod Viewer
    ball-and-stick 3D model
  • Theophylline (CAS 58-55-9) – skeletal 3D model, MolGod Viewer
    skeletal 3D model
  • space-filling 3D model – rotation animation
  • Theophylline (CAS 58-55-9) – 2D structure, MolGod Viewer
    2D structure

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About 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 interactive 3D model and the viewer images are protected by copyright (© MolGod.org) — terms of use: molgod.org/copyright/.

Physicochemical properties
Molecular formulaC7H8N4O2
Molar mass180.16 g/mol
IUPAC1,3-dimethyl-7H-purine-2,6-dione
SMILESCN1C2=C(C(=O)N(C1=O)C)NC=N2
InChIKeyZFXYFBGIUFBOJW-UHFFFAOYSA-N
logP (XLogP3)0
PSA69.3 Ų
HBD / HBA1 / 3
PubChem CIDCID 2153 ↗
GHS safety

Signal word: Danger

GHS08
GHS08

? — H360D — May damage the unborn child

Scientific literature

Related literature

3 articles · 1 open access · Sources: PubMed, OpenAlex, Semantic Scholar

Filters:Export:📄 BibTeX📑 RIS📋 EndNote🔧 CSL-JSON

📈 Publication timeline (number of articles: 3)

1998: number of articles 219982025: number of articles 12025

Bar height = number of articles in a given year. Hover over a bar to see details.

Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

Synonyms
theophylline · 58-55-9 · 1,3-Dimethylxanthine · Elixophyllin · Theophyllin · Theolair · Nuelin · Theophylline anhydrous · Elixophylline · Lanophyllin · Pseudotheophylline · Respbid · Solosin · Theocin · Theo-dur
Data sources
Related molecules
📜 License & provenanceMolGod_License_1
COMPUTED — PubChem3D · 3D conformer computed by PubChem using OMEGA; not an experimental structure.
Model
theophylline · 58-55-9
InChIKey
ZFXYFBGIUFBOJW-UHFFFAOYSA-N
License
CC BY-SA 4.0 International
Attribution
MolGod Scientific — theophylline (CAS 58-55-9)
License & provenance record
theophylline (CAS 58-55-9) →
MolGod molecule record
theophylline →
Source data
PubChem CID 2153 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
3a67b421d5da939da21fd9ce1313969d0a602ae9a3578e52360bbb141bb689d6
MD5 (STL)
96fc41c7f40a4f00ab83d48bf9a72af1
MolGod Identification Number
MG_539-553-941-70
Transformation
MolGod Scientific ball-and-stick mesh
Changes
Converted into a triangulated molecular mesh; atomic coordinates and connectivity unchanged.
Wikimedia Commons
STL · PNG
Free printable molecule model
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This license applies to the MolGod-created STL mesh, not automatically to third-party source material.

This 3D model is also published on: Zenodo (DOI 10.5281/zenodo.23317024) · NIH 3D (3DPX-023743) · Wikimedia Commons
Included in datasets: Figshare (DOI 10.6084/m9.figshare.34439148) · Hugging Face · OSF project index
Source structure: PubChem (CID 2153)
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