3,7-dibutyl-1-[(3-fluoranyl-4-methoxy-phenyl)methyl]purine-2,6-dione

Systemtic Name: 3,7-dibutyl-1-[(3-fluoranyl-4-methoxy-phenyl)methyl]purine-2,6-dione Openeye Name: 3,7-dibutyl-1-[(3-fluoro-4-methoxy-phenyl)methyl]purine-2,6-dione CAS Name: 3,7-dibutyl-1-[(3-fluoro-4-methoxyphenyl)methyl]purine-2,6-dione IUPAC Name: 3,7-dibutyl-1-[(3-fluoro-4-methoxyphenyl)methyl]purine-2,6-dione Traditional Name: 3,7-dibutyl-1-(3-fluoro-4-methoxy-benzyl)xanthine Formula: C21H27FN4O3 MolecularWeight: 402.462483

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C=NC2=C1C(=O)N(C(=O)N2CCCC)CC3=CC(=C(C=C3)OC)F

Isomeric SMILES

CCCCN1C=NC2=C1C(=O)N(C(=O)N2CCCC)CC3=CC(=C(C=C3)OC)F

InChI

InChI=1S/C21H27FN4O3/c1-4-6-10-24-14-23-19-18(24)20(27)26(21(28)25(19)11-7-5-2)13-15-8-9-17(29-3)16(22)12-15/h8-9,12,14H,4-7,10-11,13H2,1-3H3