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

Systemtic Name: 3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione Openeye Name: 3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione CAS Name: 3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione IUPAC Name: 3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione Traditional Name: 3-methyl-7-(4-nitrobenzyl)xanthine Formula: C13H11N5O4 MolecularWeight: 301.25754

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C=N2)CC3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C=N2)CC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C13H11N5O4/c1-16-11-10(12(19)15-13(16)20)17(7-14-11)6-8-2-4-9(5-3-8)18(21)22/h2-5,7H,6H2,1H3,(H,15,19,20)