1,3-dimethyl-7-[2-(4-methylphenyl)sulfanylethyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[2-(4-methylphenyl)sulfanylethyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione Openeye Name: 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-[2-(p-tolylsulfanyl)ethyl]purine-2,6-dione CAS Name: 1,3-dimethyl-7-[2-[(4-methylphenyl)thio]ethyl]-8-(4-methyl-1-piperazinyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[2-(4-methylphenyl)sulfanylethyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione Traditional Name: 1,3-dimethyl-8-(4-methylpiperazino)-7-[2-(p-tolylthio)ethyl]xanthine Formula: C21H28N6O2S MolecularWeight: 428.55102

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCN2C3=C(N=C2N4CCN(CC4)C)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC=C(C=C1)SCCN2C3=C(N=C2N4CCN(CC4)C)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C21H28N6O2S/c1-15-5-7-16(8-6-15)30-14-13-27-17-18(24(3)21(29)25(4)19(17)28)22-20(27)26-11-9-23(2)10-12-26/h5-8H,9-14H2,1-4H3