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

Systemtic Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Openeye Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione CAS Name: 8-[4-(2-hydroxyethyl)-1-piperazin-4-iumyl]-1,3-dimethyl-7-[2-(2-pyrimidinylthio)ethyl]purine-2,6-dione IUPAC Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Traditional Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-7-[2-(2-pyrimidylthio)ethyl]xanthine Formula: C19H27N8O3S+ MolecularWeight: 447.53448

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH+](CC3)CCO)CCSC4=NC=CC=N4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH+](CC3)CCO)CCSC4=NC=CC=N4

InChI

InChI=1S/C19H26N8O3S/c1-23-15-14(16(29)24(2)19(23)30)27(11-13-31-17-20-4-3-5-21-17)18(22-15)26-8-6-25(7-9-26)10-12-28/h3-5,28H,6-13H2,1-2H3/p+1