3-butyl-8-[[(3-fluoranyl-4-methyl-phenyl)amino]methyl]-7-(3-methylbutyl)purine-2,6-dione

Systemtic Name: 3-butyl-8-[[(3-fluoranyl-4-methyl-phenyl)amino]methyl]-7-(3-methylbutyl)purine-2,6-dione Openeye Name: 3-butyl-8-[(3-fluoro-4-methyl-anilino)methyl]-7-isopentyl-purine-2,6-dione CAS Name: 3-butyl-8-[(3-fluoro-4-methylanilino)methyl]-7-(3-methylbutyl)purine-2,6-dione IUPAC Name: 3-butyl-8-[(3-fluoro-4-methylanilino)methyl]-7-(3-methylbutyl)purine-2,6-dione Traditional Name: 3-butyl-8-[(3-fluoro-4-methyl-anilino)methyl]-7-isoamyl-xanthine Formula: C22H30FN5O2 MolecularWeight: 415.504303

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H30FN5O2/c1-5-6-10-28-20-19(21(29)26-22(28)30)27(11-9-14(2)3)18(25-20)13-24-16-8-7-15(4)17(23)12-16/h7-8,12,14,24H,5-6,9-11,13H2,1-4H3,(H,26,29,30)