1,3-dimethyl-8-[(4-nitrophenyl)methylamino]-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-[(4-nitrophenyl)methylamino]-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-1,3-dimethyl-8-[(4-nitrophenyl)methylamino]purine-2,6-dione CAS Name: 1,3-dimethyl-8-[(4-nitrophenyl)methylamino]-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-1,3-dimethyl-8-[(4-nitrophenyl)methylamino]purine-2,6-dione Traditional Name: 7-benzyl-1,3-dimethyl-8-[(4-nitrobenzyl)amino]xanthine Formula: C21H20N6O4 MolecularWeight: 420.4213

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCC3=CC=C(C=C3)[N+](=O)[O-])CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCC3=CC=C(C=C3)[N+](=O)[O-])CC4=CC=CC=C4

InChI

InChI=1S/C21H20N6O4/c1-24-18-17(19(28)25(2)21(24)29)26(13-15-6-4-3-5-7-15)20(23-18)22-12-14-8-10-16(11-9-14)27(30)31/h3-11H,12-13H2,1-2H3,(H,22,23)