3-methyl-7-[3-(4-methylphenyl)sulfanylpropyl]-8-[4-(phenylmethyl)piperazin-1-yl]purine-2,6-dione

Systemtic Name: 3-methyl-7-[3-(4-methylphenyl)sulfanylpropyl]-8-[4-(phenylmethyl)piperazin-1-yl]purine-2,6-dione Openeye Name: 8-(4-benzylpiperazin-1-yl)-3-methyl-7-[3-(p-tolylsulfanyl)propyl]purine-2,6-dione CAS Name: 3-methyl-7-[3-[(4-methylphenyl)thio]propyl]-8-[4-(phenylmethyl)-1-piperazinyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperazin-1-yl)-3-methyl-7-[3-(4-methylphenyl)sulfanylpropyl]purine-2,6-dione Traditional Name: 8-(4-benzylpiperazino)-3-methyl-7-[3-(p-tolylthio)propyl]xanthine Formula: C27H32N6O2S MolecularWeight: 504.64698

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCCN2C3=C(N=C2N4CCN(CC4)CC5=CC=CC=C5)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC=C(C=C1)SCCCN2C3=C(N=C2N4CCN(CC4)CC5=CC=CC=C5)N(C(=O)NC3=O)C

InChI

InChI=1S/C27H32N6O2S/c1-20-9-11-22(12-10-20)36-18-6-13-33-23-24(30(2)27(35)29-25(23)34)28-26(33)32-16-14-31(15-17-32)19-21-7-4-3-5-8-21/h3-5,7-12H,6,13-19H2,1-2H3,(H,29,34,35)