Acefylline

Acefylline is a chemical compound registered under number CAS 652-37-9, with the molecular formula C₉H₁₀N₄O₄, and a molar mass of 238.20 g/mol.

The molecule contains 27 atoms connected by 28 chemical bonds. The full systematic IUPAC name of this compound is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid. 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 = -0.8 (negative value, a hydrophilic compound), polar surface area PSA = 95.7 Ų, 1 donors and 5 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.

Molecular formula	C9H10N4O4
Masa molowa	238.20 g/mol
IUPAC	2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
SMILES	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O
InChIKey	HCYFGRCYSCXKNQ-UHFFFAOYSA-N
logP (XLogP3)	-0.8
PSA	95.7 Ų
HBD / HBA	1 / 5
PubChem CID	CID 69550 ↗

Signal word: Warning

H315 — Działa drażniąco na skórę

H319 — Działa drażniąco na oczy

H335 — Może powodować podrażnienie dróg oddechowych

Acefylline · 652-37-9 · Theophylline-7-acetic acid · Acephylline · Theophyllineacetic acid · 7-(Carboxymethyl)theophylline · 7-Theophyllineacetic acid · 7-Theophyllinylacetic acid · 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid · NSC-52996 · caffeine carboxylic acid · Doxophylline metabolite m2 · M494UE2YEP · 7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo- · NSC52996

• 📊 PubChem CID 69550 — NIH
• 🔬 NIST WebBook — spektroskopia
• 🌐 Wikidata
• 💊 ChEMBL — bioaktywność