3-Methylcytosine
[CAS 4776-08-3]

Identification

• Name: 3-Methylcytosine
• Synonyms: 6-Amino-1-Methyl-Pyrimidin-2-One; 6-Amino-1-Methyl-2-Pyrimidinone; 2(1H)-Pyrimidinone, 4-Imino-3-Methyl-
• Molecular Formula: C₅H₇N₃O
• Molecular Weight: 125.13
• CAS Registry Number: 4776-08-3
• SMILES: CN1C(=CC=NC1=O)N
• InChI: 1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,6H2,1H3
• InChIKey: KOLPWZCZXAMXKS-UHFFFAOYSA-N

Properties

• Density: 1.346g/cm³ (Cal.)
• Boiling point: 218.657°C at 760 mmHg (Cal.)
• Flash point: 86.041°C (Cal.)

References

• (1): Lesley R. Rutledge, Holly F. Durst and Stacey D. Wetmore. Computational comparison of the stacking interactions between the aromatic amino acids and the natural or (cationic) methylated nucleobases, Phys. Chem. Chem. Phys., 2008, 10, 2801.