1-methyl-8-nitro-3-(phenylmethyl)-7H-purine-2,6-dione

Systemtic Name: 1-methyl-8-nitro-3-(phenylmethyl)-7H-purine-2,6-dione Openeye Name: 3-benzyl-1-methyl-8-nitro-7H-purine-2,6-dione CAS Name: 1-methyl-8-nitro-3-(phenylmethyl)-7H-purine-2,6-dione IUPAC Name: 3-benzyl-1-methyl-8-nitro-7H-purine-2,6-dione Traditional Name: 3-benzyl-1-methyl-8-nitro-7H-purine-2,6-quinone Formula: C13H11N5O4 MolecularWeight: 301.25754

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=O)C2=C(N=C(N2)[N+](=O)[O-])N(C1=O)CC3=CC=CC=C3

Isomeric SMILES

CN1C(=O)C2=C(N=C(N2)[N+](=O)[O-])N(C1=O)CC3=CC=CC=C3

InChI

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