3-butyl-8-[4-(4-fluoranylphenoxy)-3-nitro-phenyl]-7-methyl-purine-2,6-dione

Systemtic Name: 3-butyl-8-[4-(4-fluoranylphenoxy)-3-nitro-phenyl]-7-methyl-purine-2,6-dione Openeye Name: 3-butyl-8-[4-(4-fluorophenoxy)-3-nitro-phenyl]-7-methyl-purine-2,6-dione CAS Name: 3-butyl-8-[4-(4-fluorophenoxy)-3-nitrophenyl]-7-methylpurine-2,6-dione IUPAC Name: 3-butyl-8-[4-(4-fluorophenoxy)-3-nitrophenyl]-7-methylpurine-2,6-dione Traditional Name: 3-butyl-8-[4-(4-fluorophenoxy)-3-nitro-phenyl]-7-methyl-xanthine Formula: C22H20FN5O5 MolecularWeight: 453.423103

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC(=C(C=C3)OC4=CC=C(C=C4)F)[N+](=O)[O-])C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC(=C(C=C3)OC4=CC=C(C=C4)F)[N+](=O)[O-])C

InChI

InChI=1S/C22H20FN5O5/c1-3-4-11-27-20-18(21(29)25-22(27)30)26(2)19(24-20)13-5-10-17(16(12-13)28(31)32)33-15-8-6-14(23)7-9-15/h5-10,12H,3-4,11H2,1-2H3,(H,25,29,30)