1,3-Dimethyl-6,8-Disulfanylidene-7,9-Dihydropurin-2-One
[CAS# 2006-51-1]

Identification

• Name: 1,3-Dimethyl-6,8-Disulfanylidene-7,9-Dihydropurin-2-One
• Synonyms: 1,3-Dimethyl-6,8-Dithioxo-7,9-Dihydropurin-2-One; 6-Thio-8-Mercaptotheophylline; Nsc95853
• Molecular Formula: C₇H₈N₄OS₂
• Molecular Weight: 228.29
• CAS Registry Number: 2006-51-1
• SMILES: CN2C1=C(NC(=S)N1)C(=S)N(C2=O)C
• InChI: 1S/C7H8N4OS2/c1-10-4-3(8-6(14)9-4)5(13)11(2)7(10)12/h1-2H3,(H2,8,9,14)
• InChIKey: WBYICMFPFPLOFJ-UHFFFAOYSA-N

Properties

• Density: 1.672g/cm³ (Cal.)
• Boiling point: 306.651°C at 760 mmHg (Cal.)
• Flash point: 139.258°C (Cal.)