3-(1,3-Dimethyl-2,6-Dioxo-7H-Purin-8-Yl)Benzenesulfonic Acid
[CAS# 129107-78-4]

Identification

• Name: 3-(1,3-Dimethyl-2,6-Dioxo-7H-Purin-8-Yl)Benzenesulfonic Acid
• Synonyms: 3-(2,6-Diketo-1,3-Dimethyl-7H-Purin-8-Yl)Benzenesulfonic Acid; 8-(3-Sulfophenyl)Theophylline; 8-(M-Sulfophenyl)Theophylline
• Molecular Formula: C₁₃H₁₂N₄O₅S
• Molecular Weight: 336.32
• CAS Registry Number: 129107-78-4
• SMILES: C1=C(C=CC=C1[S](=O)(=O)O)C2=NC3=C([NH]2)C(N(C(N3C)=O)C)=O
• InChI: 1S/C13H12N4O5S/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)7-4-3-5-8(6-7)23(20,21)22/h3-6H,1-2H3,(H,14,15)(H,20,21,22)
• InChIKey: MIVGQTOECBUWKZ-UHFFFAOYSA-N

Properties

• Density: 1.594g/cm³ (Cal.)