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

Systemtic Name: 1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione Traditional Name: 1,3-dimethyl-7-(4-nitrobenzyl)xanthine Formula: C14H13N5O4 MolecularWeight: 315.28412

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C14H13N5O4/c1-16-12-11(13(20)17(2)14(16)21)18(8-15-12)7-9-3-5-10(6-4-9)19(22)23/h3-6,8H,7H2,1-2H3