8-[5-(2-bromanyl-4-nitro-phenyl)furan-2-yl]-3-butyl-7-ethyl-purine-2,6-dione

Systemtic Name: 8-[5-(2-bromanyl-4-nitro-phenyl)furan-2-yl]-3-butyl-7-ethyl-purine-2,6-dione Openeye Name: 8-[5-(2-bromo-4-nitro-phenyl)-2-furyl]-3-butyl-7-ethyl-purine-2,6-dione CAS Name: 8-[5-(2-bromo-4-nitrophenyl)-2-furanyl]-3-butyl-7-ethylpurine-2,6-dione IUPAC Name: 8-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-3-butyl-7-ethylpurine-2,6-dione Traditional Name: 8-[5-(2-bromo-4-nitro-phenyl)-2-furyl]-3-butyl-7-ethyl-xanthine Formula: C21H20BrN5O5 MolecularWeight: 502.318

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC=C(O3)C4=C(C=C(C=C4)[N+](=O)[O-])Br)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC=C(O3)C4=C(C=C(C=C4)[N+](=O)[O-])Br)CC

InChI

InChI=1S/C21H20BrN5O5/c1-3-5-10-26-19-17(20(28)24-21(26)29)25(4-2)18(23-19)16-9-8-15(32-16)13-7-6-12(27(30)31)11-14(13)22/h6-9,11H,3-5,10H2,1-2H3,(H,24,28,29)