8-Butylthio-1,3-Dimethyl-6-Thioxo-1,6-Dihydro-7H-Purin-2(3H)-One
[CAS# 6493-29-4]

Identification

• Name: 8-Butylthio-1,3-Dimethyl-6-Thioxo-1,6-Dihydro-7H-Purin-2(3H)-One
• Synonyms: 8-Butylsulfanyl-1,3-Dimethyl-6-Thioxo-7H-Purin-2-One; 8-(Butylthio)-1,3-Dimethyl-6-Thioxo-7H-Purin-2-One; Theophylline, 8-Butylthio-6-Thio-
• Molecular Formula: C₁₁H₁₆N₄OS₂
• Molecular Weight: 284.39
• CAS Registry Number: 6493-29-4
• SMILES: C(SC2=NC1=C(C(N(C(N1C)=O)C)=S)[NH]2)CCC
• InChI: 1S/C11H16N4OS2/c1-4-5-6-18-10-12-7-8(13-10)14(2)11(16)15(3)9(7)17/h4-6H2,1-3H3,(H,12,13)
• InChIKey: JTKHAEGWWHAFTM-UHFFFAOYSA-N

Properties

• Density: 1.397g/cm³ (Cal.)
• Boiling point: 481.024°C at 760 mmHg (Cal.)
• Flash point: 244.715°C (Cal.)