1,2,3,7-Tetrahydro-1,3-Dimethyl-8-(Octylthio)-2-Thioxo-6H-Purin-6-One
[CAS# 4951-42-2]

Identification

• Name: 1,2,3,7-Tetrahydro-1,3-Dimethyl-8-(Octylthio)-2-Thioxo-6H-Purin-6-One
• Synonyms: 1,3-Dimethyl-8-Octylsulfanyl-2-Thioxo-7H-Purin-6-One; 1,3-Dimethyl-8-(Octylthio)-2-Thioxo-7H-Purin-6-One; 2-Thio-8-(N-Octylthio)Theophylline
• Molecular Formula: C₁₅H₂₄N₄OS₂
• Molecular Weight: 340.50
• CAS Registry Number: 4951-42-2
• SMILES: C(SC2=NC1=C(C(N(C(N1C)=S)C)=O)[NH]2)CCCCCCC
• InChI: 1S/C15H24N4OS2/c1-4-5-6-7-8-9-10-22-14-16-11-12(17-14)18(2)15(21)19(3)13(11)20/h4-10H2,1-3H3,(H,16,17)
• InChIKey: WUJXDMHEUKWCEC-UHFFFAOYSA-N

Properties

• Density: 1.268g/cm³ (Cal.)
• Boiling point: 516.464°C at 760 mmHg (Cal.)
• Flash point: 266.148°C (Cal.)