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

Systemtic Name: 3-methyl-8-nitro-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-3-methyl-8-nitro-purine-2,6-dione CAS Name: 3-methyl-8-nitro-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-3-methyl-8-nitropurine-2,6-dione Traditional Name: 7-benzyl-3-methyl-8-nitro-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)[N+](=O)[O-])CC3=CC=CC=C3

Isomeric SMILES

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

InChI

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