1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-oxidanylidene-2-thiophen-2-yl-ethyl)sulfanyl-purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-oxidanylidene-2-thiophen-2-yl-ethyl)sulfanyl-purine-2,6-dione Openeye Name: 1,3-dimethyl-8-[2-oxo-2-(2-thienyl)ethyl]sulfanyl-7-(p-tolylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[(2-oxo-2-thiophen-2-ylethyl)thio]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione Traditional Name: 8-[[2-keto-2-(2-thienyl)ethyl]thio]-1,3-dimethyl-7-(4-methylbenzyl)xanthine Formula: C21H20N4O3S2 MolecularWeight: 440.5385

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C3=C(N=C2SCC(=O)C4=CC=CS4)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C3=C(N=C2SCC(=O)C4=CC=CS4)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C21H20N4O3S2/c1-13-6-8-14(9-7-13)11-25-17-18(23(2)21(28)24(3)19(17)27)22-20(25)30-12-15(26)16-5-4-10-29-16/h4-10H,11-12H2,1-3H3