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

Systemtic Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione Openeye Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione CAS Name: 8-[4-(2-hydroxyethyl)-1-piperazin-4-iumyl]-3-methyl-7-[3-[(4-methyl-2-pyrimidinyl)thio]propyl]purine-2,6-dione IUPAC Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione Traditional Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-7-[3-[(4-methylpyrimidin-2-yl)thio]propyl]xanthine Formula: C20H29N8O3S+ MolecularWeight: 461.56106

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H28N8O3S/c1-14-4-5-21-18(22-14)32-13-3-6-28-15-16(25(2)20(31)24-17(15)30)23-19(28)27-9-7-26(8-10-27)11-12-29/h4-5,29H,3,6-13H2,1-2H3,(H,24,30,31)/p+1