1-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-3-butyl-8-(hydroxymethyl)-7-propyl-purine-2,6-dione

Systemtic Name: 1-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-3-butyl-8-(hydroxymethyl)-7-propyl-purine-2,6-dione Openeye Name: 1-[(4-bromo-2-fluoro-phenyl)methyl]-3-butyl-8-(hydroxymethyl)-7-propyl-purine-2,6-dione CAS Name: 1-[(4-bromo-2-fluorophenyl)methyl]-3-butyl-8-(hydroxymethyl)-7-propylpurine-2,6-dione IUPAC Name: 1-[(4-bromo-2-fluorophenyl)methyl]-3-butyl-8-(hydroxymethyl)-7-propylpurine-2,6-dione Traditional Name: 1-(4-bromo-2-fluoro-benzyl)-3-butyl-8-methylol-7-propyl-xanthine Formula: C20H24BrFN4O3 MolecularWeight: 467.331963

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)N(C1=O)CC3=C(C=C(C=C3)Br)F)N(C(=N2)CO)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)N(C1=O)CC3=C(C=C(C=C3)Br)F)N(C(=N2)CO)CCC

InChI

InChI=1S/C20H24BrFN4O3/c1-3-5-9-25-18-17(24(8-4-2)16(12-27)23-18)19(28)26(20(25)29)11-13-6-7-14(21)10-15(13)22/h6-7,10,27H,3-5,8-9,11-12H2,1-2H3