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

Systemtic Name: 3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-8-[4-(phenylmethyl)piperidin-1-yl]purine-2,6-dione Openeye Name: 8-(4-benzyl-1-piperidyl)-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione CAS Name: 3-methyl-7-[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-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione Traditional Name: 8-(4-benzylpiperidino)-3-methyl-7-[3-[(4-methylpyrimidin-2-yl)thio]propyl]xanthine Formula: C26H31N7O2S MolecularWeight: 505.63504

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)SCCCN2C3=C(N=C2N4CCC(CC4)CC5=CC=CC=C5)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=NC(=NC=C1)SCCCN2C3=C(N=C2N4CCC(CC4)CC5=CC=CC=C5)N(C(=O)NC3=O)C

InChI

InChI=1S/C26H31N7O2S/c1-18-9-12-27-24(28-18)36-16-6-13-33-21-22(31(2)26(35)30-23(21)34)29-25(33)32-14-10-20(11-15-32)17-19-7-4-3-5-8-19/h3-5,7-9,12,20H,6,10-11,13-17H2,1-2H3,(H,30,34,35)