1,2,3,7,8,9-Hexahydro-1,3-Dimethyl-2,8-Dithioxo-6H-Purin-6-One
[CAS# 1784-68-5]

Identification

• Name: 1,2,3,7,8,9-Hexahydro-1,3-Dimethyl-2,8-Dithioxo-6H-Purin-6-One
• Synonyms: 1,3-Dimethyl-2,8-Dithioxo-7,9-Dihydropurin-6-One; 2-Thio-8-Mercaptotheophylline; 6H-Purin-6-One, 1,2,3,7,8,9-Hexahydro-1,3-Dimethyl-2,8-Dithioxo-
• Molecular Formula: C₇H₈N₄OS₂
• Molecular Weight: 228.29
• CAS Registry Number: 1784-68-5
• SMILES: CN2C1=C(NC(=S)N1)C(=O)N(C2=S)C
• InChI: 1S/C7H8N4OS2/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)
• InChIKey: ICPOMCAMXKYSKE-UHFFFAOYSA-N

Properties

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