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

Systemtic Name: 1,7-dimethyl-8-nitro-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-1,7-dimethyl-8-nitro-purine-2,6-dione CAS Name: 1,7-dimethyl-8-nitro-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-1,7-dimethyl-8-nitropurine-2,6-dione Traditional Name: 3-benzyl-1,7-dimethyl-8-nitro-xanthine Formula: C14H13N5O4 MolecularWeight: 315.28412

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1[N+](=O)[O-])N(C(=O)N(C2=O)C)CC3=CC=CC=C3

Isomeric SMILES

CN1C2=C(N=C1[N+](=O)[O-])N(C(=O)N(C2=O)C)CC3=CC=CC=C3

InChI

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