8-[(3-Pyridylmethyl)Thio]-3,7-Dihydro-1,3-Dimethyl-2-Thioxo-1H-Purin-6-One
[CAS# 6466-15-5]

Identification

• Name: 8-[(3-Pyridylmethyl)Thio]-3,7-Dihydro-1,3-Dimethyl-2-Thioxo-1H-Purin-6-One
• Synonyms: 1,3-Dimethyl-8-(3-Pyridylmethylsulfanyl)-2-Thioxo-7H-Purin-6-One; 1,3-Dimethyl-8-(3-Pyridylmethylthio)-2-Thioxo-7H-Purin-6-One; 8-[(3-Pyridylmethyl)Thio]-2-Thiotheophylline
• Molecular Formula: C₁₃H₁₃N₅OS₂
• Molecular Weight: 319.40
• CAS Registry Number: 6466-15-5
• SMILES: C1=NC=CC=C1CSC3=NC2=C(C(N(C(N2C)=S)C)=O)[NH]3
• InChI: 1S/C13H13N5OS2/c1-17-10-9(11(19)18(2)13(17)20)15-12(16-10)21-7-8-4-3-5-14-6-8/h3-6H,7H2,1-2H3,(H,15,16)
• InChIKey: OCFFPNDSXCDKMN-UHFFFAOYSA-N

Properties

• Density: 1.542g/cm³ (Cal.)
• Boiling point: 581.882°C at 760 mmHg (Cal.)
• Flash point: 305.711°C (Cal.)