1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-(pyridin-3-ylmethylamino)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-(pyridin-3-ylmethylamino)purine-2,6-dione Openeye Name: 1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-(3-pyridylmethylamino)purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-(3-pyridinylmethylamino)purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-(pyridin-3-ylmethylamino)purine-2,6-dione Traditional Name: 1,3-dimethyl-7-(4-nitrobenzyl)-8-(3-pyridylmethylamino)xanthine Formula: C20H19N7O4 MolecularWeight: 421.40936

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H19N7O4/c1-24-17-16(18(28)25(2)20(24)29)26(12-13-5-7-15(8-6-13)27(30)31)19(23-17)22-11-14-4-3-9-21-10-14/h3-10H,11-12H2,1-2H3,(H,22,23)