8-(4-ethylpiperazin-4-ium-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione

Systemtic Name: 8-(4-ethylpiperazin-4-ium-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione Openeye Name: 8-(4-ethylpiperazin-4-ium-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione CAS Name: 8-(4-ethyl-1-piperazin-4-iumyl)-3-methyl-7-[3-(2-pyrimidinylthio)propyl]purine-2,6-dione IUPAC Name: 8-(4-ethylpiperazin-4-ium-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione Traditional Name: 8-(4-ethylpiperazin-4-ium-1-yl)-3-methyl-7-[3-(2-pyrimidylthio)propyl]xanthine Formula: C19H27N8O2S+ MolecularWeight: 431.53508

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)C2=NC3=C(N2CCCSC4=NC=CC=N4)C(=O)NC(=O)N3C

Isomeric SMILES

CC[NH+]1CCN(CC1)C2=NC3=C(N2CCCSC4=NC=CC=N4)C(=O)NC(=O)N3C

InChI

InChI=1S/C19H26N8O2S/c1-3-25-9-11-26(12-10-25)18-22-15-14(16(28)23-19(29)24(15)2)27(18)8-5-13-30-17-20-6-4-7-21-17/h4,6-7H,3,5,8-13H2,1-2H3,(H,23,28,29)/p+1