2-[(1,3-Dimethyl-2,6-Dioxo-7H-Purin-8-Yl)Sulfanyl]Acetic Acid
[CAS 82331-12-2]

Identification

• Name: 2-[(1,3-Dimethyl-2,6-Dioxo-7H-Purin-8-Yl)Sulfanyl]Acetic Acid
• Synonyms: 2-[(1,3-Dimethyl-2,6-Dioxo-7H-Purin-8-Yl)Thio]Acetic Acid; 2-[(2,6-Diketo-1,3-Dimethyl-7H-Purin-8-Yl)Thio]Acetic Acid; 2-[(1,3-Dimethyl-2,6-Dioxo-7H-Purin-8-Yl)Sulfanyl]Ethanoic Acid
• Molecular Formula: C₉H₁₀N₄O₄S
• Molecular Weight: 270.26
• CAS Registry Number: 82331-12-2
• SMILES: C(SC2=NC1=C(C(N(C)C(N1C)=O)=O)[NH]2)C(O)=O
• InChI: 1S/C9H10N4O4S/c1-12-6-5(7(16)13(2)9(12)17)10-8(11-6)18-3-4(14)15/h3H2,1-2H3,(H,10,11)(H,14,15)
• InChIKey: POFPCVGHSQJKRW-UHFFFAOYSA-N

Properties

• Density: 1.718g/cm³ (Cal.)
• Boiling point: 582.048°C at 760 mmHg (Cal.)
• Flash point: 305.812°C (Cal.)