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

Systemtic Name: 3-methyl-7-[2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-propyl]-8-[4-(phenylmethyl)piperidin-1-yl]purine-2,6-dione Openeye Name: 8-(4-benzyl-1-piperidyl)-3-methyl-7-[2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-propyl]purine-2,6-dione CAS Name: 3-methyl-7-[2-methyl-3-[(4-methyl-2-pyrimidinyl)thio]propyl]-8-[4-(phenylmethyl)-1-piperidinyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperidin-1-yl)-3-methyl-7-[2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione Traditional Name: 8-(4-benzylpiperidino)-3-methyl-7-[2-methyl-3-[(4-methylpyrimidin-2-yl)thio]propyl]xanthine Formula: C27H33N7O2S MolecularWeight: 519.66162

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)SCC(C)CN2C3=C(N=C2N4CCC(CC4)CC5=CC=CC=C5)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=NC(=NC=C1)SCC(C)CN2C3=C(N=C2N4CCC(CC4)CC5=CC=CC=C5)N(C(=O)NC3=O)C

InChI

InChI=1S/C27H33N7O2S/c1-18(17-37-25-28-12-9-19(2)29-25)16-34-22-23(32(3)27(36)31-24(22)35)30-26(34)33-13-10-21(11-14-33)15-20-7-5-4-6-8-20/h4-9,12,18,21H,10-11,13-17H2,1-3H3,(H,31,35,36)