1,3-dimethyl-9-[2-(4-methylphenyl)-2-oxidanylidene-ethyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-9-[2-(4-methylphenyl)-2-oxidanylidene-ethyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-9-[2-oxo-2-(p-tolyl)ethyl]purine-2,6-dione CAS Name: 1,3-dimethyl-9-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-9-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione Traditional Name: 9-[2-keto-2-(p-tolyl)ethyl]-1,3-dimethyl-xanthine Formula: C16H16N4O3 MolecularWeight: 312.32324

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)CN2C=NC3=C2N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)CN2C=NC3=C2N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C16H16N4O3/c1-10-4-6-11(7-5-10)12(21)8-20-9-17-13-14(20)18(2)16(23)19(3)15(13)22/h4-7,9H,8H2,1-3H3