7-butyl-3-(2-methylpropyl)-8-(3-nitro-4-pyrrolidin-1-yl-phenyl)purine-2,6-dione

Systemtic Name: 7-butyl-3-(2-methylpropyl)-8-(3-nitro-4-pyrrolidin-1-yl-phenyl)purine-2,6-dione Openeye Name: 7-butyl-3-isobutyl-8-(3-nitro-4-pyrrolidin-1-yl-phenyl)purine-2,6-dione CAS Name: 7-butyl-3-(2-methylpropyl)-8-[3-nitro-4-(1-pyrrolidinyl)phenyl]purine-2,6-dione IUPAC Name: 7-butyl-3-(2-methylpropyl)-8-(3-nitro-4-pyrrolidin-1-ylphenyl)purine-2,6-dione Traditional Name: 7-butyl-3-isobutyl-8-(3-nitro-4-pyrrolidino-phenyl)xanthine Formula: C23H30N6O4 MolecularWeight: 454.5221

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(N=C1C3=CC(=C(C=C3)N4CCCC4)[N+](=O)[O-])N(C(=O)NC2=O)CC(C)C

Isomeric SMILES

CCCCN1C2=C(N=C1C3=CC(=C(C=C3)N4CCCC4)[N+](=O)[O-])N(C(=O)NC2=O)CC(C)C

InChI

InChI=1S/C23H30N6O4/c1-4-5-12-27-19-21(28(14-15(2)3)23(31)25-22(19)30)24-20(27)16-8-9-17(18(13-16)29(32)33)26-10-6-7-11-26/h8-9,13,15H,4-7,10-12,14H2,1-3H3,(H,25,30,31)