8-(4-methyl-3-nitro-phenyl)-3,7-bis(2-methylpropyl)purine-2,6-dione

Systemtic Name: 8-(4-methyl-3-nitro-phenyl)-3,7-bis(2-methylpropyl)purine-2,6-dione Openeye Name: 3,7-diisobutyl-8-(4-methyl-3-nitro-phenyl)purine-2,6-dione CAS Name: 8-(4-methyl-3-nitrophenyl)-3,7-bis(2-methylpropyl)purine-2,6-dione IUPAC Name: 8-(4-methyl-3-nitrophenyl)-3,7-bis(2-methylpropyl)purine-2,6-dione Traditional Name: 3,7-diisobutyl-8-(4-methyl-3-nitro-phenyl)xanthine Formula: C20H25N5O4 MolecularWeight: 399.4436

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C2=NC3=C(N2CC(C)C)C(=O)NC(=O)N3CC(C)C)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C2=NC3=C(N2CC(C)C)C(=O)NC(=O)N3CC(C)C)[N+](=O)[O-]

InChI

InChI=1S/C20H25N5O4/c1-11(2)9-23-16-18(24(10-12(3)4)20(27)22-19(16)26)21-17(23)14-7-6-13(5)15(8-14)25(28)29/h6-8,11-12H,9-10H2,1-5H3,(H,22,26,27)