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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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