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

Systemtic Name: 3-methyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]-8-[4-(phenylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 8-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione CAS Name: 3-methyl-7-[2-[(4-methyl-2-pyrimidinyl)thio]ethyl]-8-[4-(phenylmethyl)-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione Traditional Name: 8-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-7-[2-[(4-methylpyrimidin-2-yl)thio]ethyl]xanthine Formula: C24H29N8O2S+ MolecularWeight: 493.60446

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)SCCN2C3=C(N=C2N4CC[NH+](CC4)CC5=CC=CC=C5)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=NC(=NC=C1)SCCN2C3=C(N=C2N4CC[NH+](CC4)CC5=CC=CC=C5)N(C(=O)NC3=O)C

InChI

InChI=1S/C24H28N8O2S/c1-17-8-9-25-22(26-17)35-15-14-32-19-20(29(2)24(34)28-21(19)33)27-23(32)31-12-10-30(11-13-31)16-18-6-4-3-5-7-18/h3-9H,10-16H2,1-2H3,(H,28,33,34)/p+1