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

Systemtic Name: 3-methyl-7-[2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-propyl]-8-[4-(phenylmethyl)piperazin-1-yl]purine-2,6-dione Openeye Name: 8-(4-benzylpiperazin-1-yl)-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-piperazinyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione Traditional Name: 8-(4-benzylpiperazino)-3-methyl-7-[2-methyl-3-[(4-methylpyrimidin-2-yl)thio]propyl]xanthine Formula: C26H32N8O2S MolecularWeight: 520.64968

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)SCC(C)CN2C3=C(N=C2N4CCN(CC4)CC5=CC=CC=C5)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=NC(=NC=C1)SCC(C)CN2C3=C(N=C2N4CCN(CC4)CC5=CC=CC=C5)N(C(=O)NC3=O)C

InChI

InChI=1S/C26H32N8O2S/c1-18(17-37-24-27-10-9-19(2)28-24)15-34-21-22(31(3)26(36)30-23(21)35)29-25(34)33-13-11-32(12-14-33)16-20-7-5-4-6-8-20/h4-10,18H,11-17H2,1-3H3,(H,30,35,36)