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

Systemtic Name: 8-(5-bromanyl-2-fluoranyl-phenyl)-7-(3-methoxypropyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-8-(5-bromo-2-fluoro-phenyl)-7-(3-methoxypropyl)purine-2,6-dione CAS Name: 8-(5-bromo-2-fluorophenyl)-7-(3-methoxypropyl)-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-8-(5-bromo-2-fluorophenyl)-7-(3-methoxypropyl)purine-2,6-dione Traditional Name: 3-benzyl-8-(5-bromo-2-fluoro-phenyl)-7-(3-methoxypropyl)xanthine Formula: C22H20BrFN4O3 MolecularWeight: 487.321603

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Descriptors Computed from Structure

Canonical SMILES:

COCCCN1C2=C(N=C1C3=C(C=CC(=C3)Br)F)N(C(=O)NC2=O)CC4=CC=CC=C4

Isomeric SMILES

COCCCN1C2=C(N=C1C3=C(C=CC(=C3)Br)F)N(C(=O)NC2=O)CC4=CC=CC=C4

InChI

InChI=1S/C22H20BrFN4O3/c1-31-11-5-10-27-18-20(25-19(27)16-12-15(23)8-9-17(16)24)28(22(30)26-21(18)29)13-14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,26,29,30)