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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1C2=C(N=C1N3CCCCCC3)N(C(=O)NC2=O)C)CSC4=NC=CC=N4

Isomeric SMILES

CC(CN1C2=C(N=C1N3CCCCCC3)N(C(=O)NC2=O)C)CSC4=NC=CC=N4

InChI

InChI=1S/C20H27N7O2S/c1-14(13-30-18-21-8-7-9-22-18)12-27-15-16(25(2)20(29)24-17(15)28)23-19(27)26-10-5-3-4-6-11-26/h7-9,14H,3-6,10-13H2,1-2H3,(H,24,28,29)