1,3-Dimethyl-2,7-Dihydro-8-(Hexylthio)-2-Thioxo-1H-Purin-6(3H)-One
[CAS# 4869-71-0]

Identification

• Name: 1,3-Dimethyl-2,7-Dihydro-8-(Hexylthio)-2-Thioxo-1H-Purin-6(3H)-One
• Synonyms: 8-Hexylsulfanyl-1,3-Dimethyl-2-Thioxo-7H-Purin-6-One; 8-(Hexylthio)-1,3-Dimethyl-2-Thioxo-7H-Purin-6-One; 2-Thio-8-N-Hexylthiotheophylline
• Molecular Formula: C₁₃H₂₀N₄OS₂
• Molecular Weight: 312.45
• CAS Registry Number: 4869-71-0
• SMILES: C(SC2=NC1=C(C(N(C)C(N1C)=S)=O)[NH]2)CCCCC
• InChI: 1S/C13H20N4OS2/c1-4-5-6-7-8-20-12-14-9-10(15-12)16(2)13(19)17(3)11(9)18/h4-8H2,1-3H3,(H,14,15)
• InChIKey: NKQXGATZTNBEET-UHFFFAOYSA-N

Properties

• Density: 1.323g/cm³ (Cal.)
• Boiling point: 497.859°C at 760 mmHg (Cal.)
• Flash point: 254.896°C (Cal.)