3-methyl-7-[2-methyl-3-(4-methylphenyl)sulfanyl-propyl]-8-pyrrolidin-1-yl-purine-2,6-dione

Systemtic Name: 3-methyl-7-[2-methyl-3-(4-methylphenyl)sulfanyl-propyl]-8-pyrrolidin-1-yl-purine-2,6-dione Openeye Name: 3-methyl-7-[2-methyl-3-(p-tolylsulfanyl)propyl]-8-pyrrolidin-1-yl-purine-2,6-dione CAS Name: 3-methyl-7-[2-methyl-3-[(4-methylphenyl)thio]propyl]-8-(1-pyrrolidinyl)purine-2,6-dione IUPAC Name: 3-methyl-7-[2-methyl-3-(4-methylphenyl)sulfanylpropyl]-8-pyrrolidin-1-ylpurine-2,6-dione Traditional Name: 3-methyl-7-[2-methyl-3-(p-tolylthio)propyl]-8-pyrrolidino-xanthine Formula: C21H27N5O2S MolecularWeight: 413.53638

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCC(C)CN2C3=C(N=C2N4CCCC4)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC=C(C=C1)SCC(C)CN2C3=C(N=C2N4CCCC4)N(C(=O)NC3=O)C

InChI

InChI=1S/C21H27N5O2S/c1-14-6-8-16(9-7-14)29-13-15(2)12-26-17-18(24(3)21(28)23-19(17)27)22-20(26)25-10-4-5-11-25/h6-9,15H,4-5,10-13H2,1-3H3,(H,23,27,28)