1,3-dimethyl-8-(3-methylpiperidin-1-yl)-7-(2-phenylsulfanylethyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-(3-methylpiperidin-1-yl)-7-(2-phenylsulfanylethyl)purine-2,6-dione Openeye Name: 1,3-dimethyl-8-(3-methyl-1-piperidyl)-7-(2-phenylsulfanylethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-8-(3-methyl-1-piperidinyl)-7-[2-(phenylthio)ethyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-8-(3-methylpiperidin-1-yl)-7-(2-phenylsulfanylethyl)purine-2,6-dione Traditional Name: 1,3-dimethyl-8-(3-methylpiperidino)-7-[2-(phenylthio)ethyl]xanthine Formula: C21H27N5O2S MolecularWeight: 413.53638

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCN(C1)C2=NC3=C(N2CCSC4=CC=CC=C4)C(=O)N(C(=O)N3C)C

Isomeric SMILES

CC1CCCN(C1)C2=NC3=C(N2CCSC4=CC=CC=C4)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C21H27N5O2S/c1-15-8-7-11-25(14-15)20-22-18-17(19(27)24(3)21(28)23(18)2)26(20)12-13-29-16-9-5-4-6-10-16/h4-6,9-10,15H,7-8,11-14H2,1-3H3