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

Systemtic Name: 3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-8-[4-(phenylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 8-(4-benzylpiperazin-4-ium-1-yl)-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-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione Traditional Name: 8-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-7-[3-[(4-methylpyrimidin-2-yl)thio]propyl]xanthine Formula: C25H31N8O2S+ MolecularWeight: 507.63104

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)SCCCN2C3=C(N=C2N4CC[NH+](CC4)CC5=CC=CC=C5)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=NC(=NC=C1)SCCCN2C3=C(N=C2N4CC[NH+](CC4)CC5=CC=CC=C5)N(C(=O)NC3=O)C

InChI

InChI=1S/C25H30N8O2S/c1-18-9-10-26-23(27-18)36-16-6-11-33-20-21(30(2)25(35)29-22(20)34)28-24(33)32-14-12-31(13-15-32)17-19-7-4-3-5-8-19/h3-5,7-10H,6,11-17H2,1-2H3,(H,29,34,35)/p+1