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

Systemtic Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Openeye Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione CAS Name: 8-[4-(2-hydroxyethyl)-1-piperazin-4-iumyl]-3-methyl-7-[2-(2-pyrimidinylthio)ethyl]purine-2,6-dione IUPAC Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Traditional Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-7-[2-(2-pyrimidylthio)ethyl]xanthine Formula: C18H25N8O3S+ MolecularWeight: 433.5079

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CCO)CCSC4=NC=CC=N4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CCO)CCSC4=NC=CC=N4

InChI

InChI=1S/C18H24N8O3S/c1-23-14-13(15(28)22-18(23)29)26(10-12-30-16-19-3-2-4-20-16)17(21-14)25-7-5-24(6-8-25)9-11-27/h2-4,27H,5-12H2,1H3,(H,22,28,29)/p+1