1,3,6,7-Tetrahydro-1,3-Dimethyl-8-(Octylthio)-6-Thioxo-2H-Purin-2-One
[CAS# 4791-40-6]

Identification

• Name: 1,3,6,7-Tetrahydro-1,3-Dimethyl-8-(Octylthio)-6-Thioxo-2H-Purin-2-One
• Synonyms: 1,3-Dimethyl-8-Octylsulfanyl-6-Thioxo-7H-Purin-2-One; 1,3-Dimethyl-8-(Octylthio)-6-Thioxo-7H-Purin-2-One; 6-Thio-8-(N-Octylthio)Theophylline
• Molecular Formula: C₁₅H₂₄N₄OS₂
• Molecular Weight: 340.50
• CAS Registry Number: 4791-40-6
• SMILES: C(SC1=NC2=C([NH]1)C(N(C)C(N2C)=O)=S)CCCCCCC
• InChI: 1S/C15H24N4OS2/c1-4-5-6-7-8-9-10-22-14-16-11-12(17-14)18(2)15(20)19(3)13(11)21/h4-10H2,1-3H3,(H,16,17)
• InChIKey: XNSPJKAHKOGEEA-UHFFFAOYSA-N

Properties

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