8-bromanyl-7-[2-(4-fluorophenyl)-2-oxidanylidene-ethyl]-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-bromanyl-7-[2-(4-fluorophenyl)-2-oxidanylidene-ethyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-8-bromo-7-[2-(4-fluorophenyl)-2-oxo-ethyl]purine-2,6-dione CAS Name: 8-bromo-7-[2-(4-fluorophenyl)-2-oxoethyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-8-bromo-7-[2-(4-fluorophenyl)-2-oxoethyl]purine-2,6-dione Traditional Name: 3-benzyl-8-bromo-7-[2-(4-fluorophenyl)-2-keto-ethyl]xanthine Formula: C20H14BrFN4O3 MolecularWeight: 457.252563

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CN2C3=C(C(=O)NC2=O)N(C(=N3)Br)CC(=O)C4=CC=C(C=C4)F

Isomeric SMILES

C1=CC=C(C=C1)CN2C3=C(C(=O)NC2=O)N(C(=N3)Br)CC(=O)C4=CC=C(C=C4)F

InChI

InChI=1S/C20H14BrFN4O3/c21-19-23-17-16(25(19)11-15(27)13-6-8-14(22)9-7-13)18(28)24-20(29)26(17)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,24,28,29)