1-[(6-fluoranylquinolin-8-yl)methyl]-7-(2-methoxyethyl)-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 1-[(6-fluoranylquinolin-8-yl)methyl]-7-(2-methoxyethyl)-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-1-[(6-fluoro-8-quinolyl)methyl]-7-(2-methoxyethyl)purine-2,6-dione CAS Name: 1-[(6-fluoro-8-quinolinyl)methyl]-7-(2-methoxyethyl)-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-1-[(6-fluoroquinolin-8-yl)methyl]-7-(2-methoxyethyl)purine-2,6-dione Traditional Name: 3-benzyl-1-[(6-fluoro-8-quinolyl)methyl]-7-(2-methoxyethyl)xanthine Formula: C25H22FN5O3 MolecularWeight: 459.472283

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Descriptors Computed from Structure

Canonical SMILES:

COCCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC4=C5C(=CC(=C4)F)C=CC=N5

Isomeric SMILES

COCCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC4=C5C(=CC(=C4)F)C=CC=N5

InChI

InChI=1S/C25H22FN5O3/c1-34-11-10-29-16-28-23-22(29)24(32)31(25(33)30(23)14-17-6-3-2-4-7-17)15-19-13-20(26)12-18-8-5-9-27-21(18)19/h2-9,12-13,16H,10-11,14-15H2,1H3