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

Systemtic Name: 1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-(phenethylamino)purine-2,6-dione Openeye Name: 1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-(phenethylamino)purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-(phenethylamino)purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-(phenethylamino)purine-2,6-dione Traditional Name: 1,3-dimethyl-7-(4-nitrobenzyl)-8-(phenethylamino)xanthine Formula: C22H22N6O4 MolecularWeight: 434.44788

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCCC3=CC=CC=C3)CC4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCCC3=CC=CC=C3)CC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C22H22N6O4/c1-25-19-18(20(29)26(2)22(25)30)27(14-16-8-10-17(11-9-16)28(31)32)21(24-19)23-13-12-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3,(H,23,24)