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

Systemtic Name: 3-butyl-8-(4-ethyl-3-nitro-phenyl)-7-methyl-purine-2,6-dione Openeye Name: 3-butyl-8-(4-ethyl-3-nitro-phenyl)-7-methyl-purine-2,6-dione CAS Name: 3-butyl-8-(4-ethyl-3-nitrophenyl)-7-methylpurine-2,6-dione IUPAC Name: 3-butyl-8-(4-ethyl-3-nitrophenyl)-7-methylpurine-2,6-dione Traditional Name: 3-butyl-8-(4-ethyl-3-nitro-phenyl)-7-methyl-xanthine Formula: C18H21N5O4 MolecularWeight: 371.39044

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H21N5O4/c1-4-6-9-22-16-14(17(24)20-18(22)25)21(3)15(19-16)12-8-7-11(5-2)13(10-12)23(26)27/h7-8,10H,4-6,9H2,1-3H3,(H,20,24,25)