8(4-Sulfophenyl)Theophylline
[CAS# 80206-91-3]

Identification

• Name: 8(4-Sulfophenyl)Theophylline
• Synonyms: 4-(2,6-Diketo-1,3-Dimethyl-7H-Purin-8-Yl)Benzenesulfonic Acid; Lopac-A-013; Ncgc00015000-01
• Molecular Formula: C₁₃H₁₂N₄O₅S
• Molecular Weight: 336.32
• CAS Registry Number: 80206-91-3
• SMILES: C1=CC(=CC=C1C2=NC3=C([NH]2)C(N(C)C(N3C)=O)=O)[S](O)(=O)=O
• InChI: 1S/C13H12N4O5S/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)7-3-5-8(6-4-7)23(20,21)22/h3-6H,1-2H3,(H,14,15)(H,20,21,22)
• InChIKey: LXJSJIXZOAMHTG-UHFFFAOYSA-N

Properties

• Density: 1.594g/cm³ (Cal.)