3-butyl-8-[[(3-fluorophenyl)amino]methyl]-7-methyl-purine-2,6-dione

Systemtic Name: 3-butyl-8-[[(3-fluorophenyl)amino]methyl]-7-methyl-purine-2,6-dione Openeye Name: 3-butyl-8-[(3-fluoroanilino)methyl]-7-methyl-purine-2,6-dione CAS Name: 3-butyl-8-[(3-fluoroanilino)methyl]-7-methylpurine-2,6-dione IUPAC Name: 3-butyl-8-[(3-fluoroanilino)methyl]-7-methylpurine-2,6-dione Traditional Name: 3-butyl-8-[(3-fluoroanilino)methyl]-7-methyl-xanthine Formula: C17H20FN5O2 MolecularWeight: 345.371403

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CNC3=CC(=CC=C3)F)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CNC3=CC(=CC=C3)F)C

InChI

InChI=1S/C17H20FN5O2/c1-3-4-8-23-15-14(16(24)21-17(23)25)22(2)13(20-15)10-19-12-7-5-6-11(18)9-12/h5-7,9,19H,3-4,8,10H2,1-2H3,(H,21,24,25)