2,8-Diamino-9-Benzyl-3H-Purin-6-One
[CAS# 100890-94-6]

Identification

• Name: 2,8-Diamino-9-Benzyl-3H-Purin-6-One
• Synonyms: 2,8-Diamino-9-(Benzyl)-3H-Purin-6-One; Nci60_017833; 2-Amino-9-Benzyl-8-Imino-8,9-Dihydro-7H-Purin-6-Ol
• Molecular Formula: C₁₂H₁₂N₆O
• Molecular Weight: 256.27
• CAS Registry Number: 100890-94-6
• SMILES: C3=C(C[N]1C2=C(N=C1N)C(=O)N=C(N2)N)C=CC=C3
• InChI: 1S/C12H12N6O/c13-11-16-9-8(10(19)17-11)15-12(14)18(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,14,15)(H3,13,16,17,19)
• InChIKey: DPDYTYOWSIRPMB-UHFFFAOYSA-N

Properties

• Density: 1.642g/cm³ (Cal.)
• Boiling point: 608.645°C at 760 mmHg (Cal.)
• Flash point: 321.897°C (Cal.)