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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)C2=NC3=C(N2CCSC4=NC=CC=N4)C(=O)N(C(=O)N3C)C

Isomeric SMILES

CC[NH+]1CCN(CC1)C2=NC3=C(N2CCSC4=NC=CC=N4)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C19H26N8O2S/c1-4-25-8-10-26(11-9-25)18-22-15-14(16(28)24(3)19(29)23(15)2)27(18)12-13-30-17-20-6-5-7-21-17/h5-7H,4,8-13H2,1-3H3/p+1