8-(5-bromanyl-2-fluoranyl-phenyl)-3-(phenylmethyl)-7-propyl-purine-2,6-dione

Systemtic Name: 8-(5-bromanyl-2-fluoranyl-phenyl)-3-(phenylmethyl)-7-propyl-purine-2,6-dione Openeye Name: 3-benzyl-8-(5-bromo-2-fluoro-phenyl)-7-propyl-purine-2,6-dione CAS Name: 8-(5-bromo-2-fluorophenyl)-3-(phenylmethyl)-7-propylpurine-2,6-dione IUPAC Name: 3-benzyl-8-(5-bromo-2-fluorophenyl)-7-propylpurine-2,6-dione Traditional Name: 3-benzyl-8-(5-bromo-2-fluoro-phenyl)-7-propyl-xanthine Formula: C21H18BrFN4O2 MolecularWeight: 457.295623

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(N=C1C3=C(C=CC(=C3)Br)F)N(C(=O)NC2=O)CC4=CC=CC=C4

Isomeric SMILES

CCCN1C2=C(N=C1C3=C(C=CC(=C3)Br)F)N(C(=O)NC2=O)CC4=CC=CC=C4

InChI

InChI=1S/C21H18BrFN4O2/c1-2-10-26-17-19(24-18(26)15-11-14(22)8-9-16(15)23)27(21(29)25-20(17)28)12-13-6-4-3-5-7-13/h3-9,11H,2,10,12H2,1H3,(H,25,28,29)