1,3-Dimethyl-8-Propylsulfanyl-7H-Purine-2,6-Dione
[CAS# 73908-84-6]

Identification

• Name: 1,3-Dimethyl-8-Propylsulfanyl-7H-Purine-2,6-Dione
• Synonyms: 1,3-Dimethyl-8-(Propylthio)-7H-Purine-2,6-Dione; 1,3-Dimethyl-8-(Propylthio)-7H-Purine-2,6-Quinone; Theophylline, (8-Propylthio)-
• Molecular Formula: C₁₀H₁₄N₄O₂S
• Molecular Weight: 254.31
• CAS Registry Number: 73908-84-6
• SMILES: C(SC2=NC1=C(C(N(C)C(N1C)=O)=O)[NH]2)CC
• InChI: 1S/C10H14N4O2S/c1-4-5-17-9-11-6-7(12-9)13(2)10(16)14(3)8(6)15/h4-5H2,1-3H3,(H,11,12)
• InChIKey: RFPGEDDGVUAZQE-UHFFFAOYSA-N

Properties

• Density: 1.419g/cm³ (Cal.)
• Boiling point: 471.347°C at 760 mmHg (Cal.)
• Flash point: 238.863°C (Cal.)