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

Systemtic Name: 8-(5-bromanyl-2-fluoranyl-phenyl)-3-(2-methoxyethyl)-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-(5-bromo-2-fluoro-phenyl)-3-(2-methoxyethyl)purine-2,6-dione CAS Name: 8-(5-bromo-2-fluorophenyl)-3-(2-methoxyethyl)-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-(5-bromo-2-fluorophenyl)-3-(2-methoxyethyl)purine-2,6-dione Traditional Name: 7-benzyl-8-(5-bromo-2-fluoro-phenyl)-3-(2-methoxyethyl)xanthine Formula: C21H18BrFN4O3 MolecularWeight: 473.295023

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Descriptors Computed from Structure

Canonical SMILES:

COCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=C(C=CC(=C3)Br)F)CC4=CC=CC=C4

Isomeric SMILES

COCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=C(C=CC(=C3)Br)F)CC4=CC=CC=C4

InChI

InChI=1S/C21H18BrFN4O3/c1-30-10-9-26-19-17(20(28)25-21(26)29)27(12-13-5-3-2-4-6-13)18(24-19)15-11-14(22)7-8-16(15)23/h2-8,11H,9-10,12H2,1H3,(H,25,28,29)