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

Systemtic Name: 3-methyl-7-[2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-propyl]-8-(4-methylpiperidin-1-yl)purine-2,6-dione Openeye Name: 3-methyl-7-[2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-propyl]-8-(4-methyl-1-piperidyl)purine-2,6-dione CAS Name: 3-methyl-7-[2-methyl-3-[(4-methyl-2-pyrimidinyl)thio]propyl]-8-(4-methyl-1-piperidinyl)purine-2,6-dione IUPAC Name: 3-methyl-7-[2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-8-(4-methylpiperidin-1-yl)purine-2,6-dione Traditional Name: 3-methyl-7-[2-methyl-3-[(4-methylpyrimidin-2-yl)thio]propyl]-8-(4-methylpiperidino)xanthine Formula: C21H29N7O2S MolecularWeight: 443.56566

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(CC1)C2=NC3=C(N2CC(C)CSC4=NC=CC(=N4)C)C(=O)NC(=O)N3C

Isomeric SMILES

CC1CCN(CC1)C2=NC3=C(N2CC(C)CSC4=NC=CC(=N4)C)C(=O)NC(=O)N3C

InChI

InChI=1S/C21H29N7O2S/c1-13-6-9-27(10-7-13)20-24-17-16(18(29)25-21(30)26(17)4)28(20)11-14(2)12-31-19-22-8-5-15(3)23-19/h5,8,13-14H,6-7,9-12H2,1-4H3,(H,25,29,30)