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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCN1CCN(CC1)C2=NC3=C(N2CCSC4=CC=C(C=C4)C)C(=O)NC(=O)N3C

Isomeric SMILES

CCN1CCN(CC1)C2=NC3=C(N2CCSC4=CC=C(C=C4)C)C(=O)NC(=O)N3C

InChI

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