4-(3,7-Dimethyl-2,6-Dioxo-2,3,6,7-Tetrahydro-1H-Purin-8-Yl)Benzenesulfonic Acid
[CAS# 149981-20-4]

Identification

• Name: 4-(3,7-Dimethyl-2,6-Dioxo-2,3,6,7-Tetrahydro-1H-Purin-8-Yl)Benzenesulfonic Acid
• Synonyms: 3,7-Dimethyl-8-p-sulfophenylxanthine; 4-(3,7-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonic acid
• Molecular Formula: C₁₃H₁₂N₄O₅S
• Molecular Weight: 336.32
• CAS Registry Number: 149981-20-4
• SMILES: CN1C2=C(N=C1C3=CC=C(C=C3)S(=O)(=O)O)N(C(=O)NC2=O)C
• InChI: 1S/C13H12N4O5S/c1-16-9-11(17(2)13(19)15-12(9)18)14-10(16)7-3-5-8(6-4-7)23(20,21)22/h3-6H,1-2H3,(H,15,18,19)(H,20,21,22)
• InChIKey: UQHWMQWFLPDPAW-UHFFFAOYSA-N

Properties

• Density: 1.7±0.1g/cm³ (Cal.)
• Refractive index: 1.752 (Cal.)