1,3-dimethyl-8-nitro-9-[2-oxidanylidene-2-(2,4,5-trimethylphenyl)ethyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-nitro-9-[2-oxidanylidene-2-(2,4,5-trimethylphenyl)ethyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-8-nitro-9-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]purine-2,6-dione CAS Name: 1,3-dimethyl-8-nitro-9-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-8-nitro-9-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]purine-2,6-dione Traditional Name: 9-[2-keto-2-(2,4,5-trimethylphenyl)ethyl]-1,3-dimethyl-8-nitro-xanthine Formula: C18H19N5O5 MolecularWeight: 385.37396

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1C(=O)CN2C3=C(C(=O)N(C(=O)N3C)C)N=C2[N+](=O)[O-])C)C

Isomeric SMILES

CC1=CC(=C(C=C1C(=O)CN2C3=C(C(=O)N(C(=O)N3C)C)N=C2[N+](=O)[O-])C)C

InChI

InChI=1S/C18H19N5O5/c1-9-6-11(3)12(7-10(9)2)13(24)8-22-15-14(19-17(22)23(27)28)16(25)21(5)18(26)20(15)4/h6-7H,8H2,1-5H3