3-methyl-8-(3-methylpiperidin-1-yl)-7-(2-methyl-3-pyrimidin-2-ylsulfanyl-propyl)purine-2,6-dione

Systemtic Name: 3-methyl-8-(3-methylpiperidin-1-yl)-7-(2-methyl-3-pyrimidin-2-ylsulfanyl-propyl)purine-2,6-dione Openeye Name: 3-methyl-8-(3-methyl-1-piperidyl)-7-(2-methyl-3-pyrimidin-2-ylsulfanyl-propyl)purine-2,6-dione CAS Name: 3-methyl-8-(3-methyl-1-piperidinyl)-7-[2-methyl-3-(2-pyrimidinylthio)propyl]purine-2,6-dione IUPAC Name: 3-methyl-8-(3-methylpiperidin-1-yl)-7-(2-methyl-3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione Traditional Name: 3-methyl-8-(3-methylpiperidino)-7-[2-methyl-3-(2-pyrimidylthio)propyl]xanthine Formula: C20H27N7O2S MolecularWeight: 429.53908

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CCCN(C1)C2=NC3=C(N2CC(C)CSC4=NC=CC=N4)C(=O)NC(=O)N3C

Isomeric SMILES

CC1CCCN(C1)C2=NC3=C(N2CC(C)CSC4=NC=CC=N4)C(=O)NC(=O)N3C

InChI

InChI=1S/C20H27N7O2S/c1-13-6-4-9-26(10-13)19-23-16-15(17(28)24-20(29)25(16)3)27(19)11-14(2)12-30-18-21-7-5-8-22-18/h5,7-8,13-14H,4,6,9-12H2,1-3H3,(H,24,28,29)