3-Methylxanthine

• CAS: 1076-22-8
• Catalog Number: ACM1076228
• Category: Other Products
• Molecular Weight: 166.14
• Molecular Formula: C₆H₆N₄O₂
• Synonyms: 2,6-Dihydroxy-3-methylpurine
• InChI: InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
• InChI Key: GMSNIKWWOQHZGF-UHFFFAOYSA-N
• Melting Point: >300 °C
• Complexity: 242
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 0
• Exact Mass: 166.04907545
• Heavy Atom Count: 12
• Hydrogen Bond Acceptor Count: 3
• Hydrogen Bond Donor Count: 2
• Monoisotopic Mass: 166.04907545
• Physical State: Solid
• Rotatable Bond Count: 0
• Topological Polar Surface Area: 78.1 Ų