8-[(4-Pyridylmethyl)Thio]-3,7-Dihydro-1,3-Dimethyl-6-Thioxo-1H-Purin-2-One
[CAS# 6493-45-4]

Identification

• Name: 8-[(4-Pyridylmethyl)Thio]-3,7-Dihydro-1,3-Dimethyl-6-Thioxo-1H-Purin-2-One
• Synonyms: 1,3-Dimethyl-8-(4-Pyridylmethylsulfanyl)-6-Thioxo-7H-Purin-2-One; 1,3-Dimethyl-8-(4-Pyridylmethylthio)-6-Thioxo-7H-Purin-2-One; Theophylline, 8-(4-Pyridylmethyl)Thio-6-Thio-
• Molecular Formula: C₁₃H₁₃N₅OS₂
• Molecular Weight: 319.40
• CAS Registry Number: 6493-45-4
• SMILES: C1=CC(=CC=N1)CSC3=NC2=C(C(N(C(N2C)=O)C)=S)[NH]3
• InChI: 1S/C13H13N5OS2/c1-17-10-9(11(20)18(2)13(17)19)15-12(16-10)21-7-8-3-5-14-6-4-8/h3-6H,7H2,1-2H3,(H,15,16)
• InChIKey: HSSOACXLVAMCIS-UHFFFAOYSA-N

Properties

• Density: 1.542g/cm³ (Cal.)
• Boiling point: 583.476°C at 760 mmHg (Cal.)
• Flash point: 306.676°C (Cal.)