7-butyl-1-[2-(5-fluoranyl-2-methoxy-phenyl)-2-oxidanylidene-ethyl]-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 7-butyl-1-[2-(5-fluoranyl-2-methoxy-phenyl)-2-oxidanylidene-ethyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-1-[2-(5-fluoro-2-methoxy-phenyl)-2-oxo-ethyl]purine-2,6-dione CAS Name: 7-butyl-1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-1-[2-(5-fluoro-2-methoxy-phenyl)-2-keto-ethyl]xanthine Formula: C25H25FN4O4 MolecularWeight: 464.488803

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC(=O)C4=C(C=CC(=C4)F)OC

Isomeric SMILES

CCCCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC(=O)C4=C(C=CC(=C4)F)OC

InChI

InChI=1S/C25H25FN4O4/c1-3-4-12-28-16-27-23-22(28)24(32)30(25(33)29(23)14-17-8-6-5-7-9-17)15-20(31)19-13-18(26)10-11-21(19)34-2/h5-11,13,16H,3-4,12,14-15H2,1-2H3