3,7-Dihydro-1,3-Dimethyl-8-(Nonylthio)-2-Thioxo-1H-Purin-6(2H)-One
[CAS# 4776-11-8]

Identification

• Name: 3,7-Dihydro-1,3-Dimethyl-8-(Nonylthio)-2-Thioxo-1H-Purin-6(2H)-One
• Synonyms: 1,3-Dimethyl-8-Nonylsulfanyl-2-Thioxo-7H-Purin-6-One; 1,3-Dimethyl-8-(Nonylthio)-2-Thioxo-7H-Purin-6-One; Theophylline, 8-Nonylthio-2-Thio-
• Molecular Formula: C₁₆H₂₆N₄OS₂
• Molecular Weight: 354.53
• CAS Registry Number: 4776-11-8
• SMILES: C(SC2=NC1=C(C(N(C(N1C)=S)C)=O)[NH]2)CCCCCCCC
• InChI: 1S/C16H26N4OS2/c1-4-5-6-7-8-9-10-11-23-15-17-12-13(18-15)19(2)16(22)20(3)14(12)21/h4-11H2,1-3H3,(H,17,18)
• InChIKey: WHILDIYQLWNTLZ-UHFFFAOYSA-N

Properties

• Density: 1.245g/cm³ (Cal.)
• Boiling point: 526.144°C at 760 mmHg (Cal.)
• Flash point: 272.003°C (Cal.)