1,3,6,9-Tetrahydro-1,3-Dimethyl-6-Thioxo-2H-Purin-2-One
[CAS# 2398-70-1]

Identification

• Name: 1,3,6,9-Tetrahydro-1,3-Dimethyl-6-Thioxo-2H-Purin-2-One
• Synonyms: 1,3-Dimethyl-6-Thioxo-7H-Purin-2-One; 6-Thiotheophylline; 1,3-Dimethyl-6-Thioxo-1,3,6,7-Tetrahydro-2H-Purin-2-One
• Molecular Formula: C₇H₈N₄OS
• Molecular Weight: 196.23
• CAS Registry Number: 2398-70-1
• SMILES: C1=NC2=C([NH]1)C(N(C)C(=O)N2C)=S
• InChI: 1S/C7H8N4OS/c1-10-5-4(8-3-9-5)6(13)11(2)7(10)12/h3H,1-2H3,(H,8,9)
• InChIKey: FDDCBLYAEALGPZ-UHFFFAOYSA-N

Properties

• Density: 1.574g/cm³ (Cal.)
• Boiling point: 447.277°C at 760 mmHg (Cal.)
• Flash point: 224.305°C (Cal.)