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

Systemtic Name: 1,3-dimethyl-8-[4-(phenylmethyl)piperazin-4-ium-1-yl]-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Openeye Name: 8-(4-benzylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-8-[4-(phenylmethyl)-1-piperazin-4-iumyl]-7-[2-(2-pyrimidinylthio)ethyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Traditional Name: 8-(4-benzylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-[2-(2-pyrimidylthio)ethyl]xanthine Formula: C24H29N8O2S+ MolecularWeight: 493.60446

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH+](CC3)CC4=CC=CC=C4)CCSC5=NC=CC=N5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH+](CC3)CC4=CC=CC=C4)CCSC5=NC=CC=N5

InChI

InChI=1S/C24H28N8O2S/c1-28-20-19(21(33)29(2)24(28)34)32(15-16-35-22-25-9-6-10-26-22)23(27-20)31-13-11-30(12-14-31)17-18-7-4-3-5-8-18/h3-10H,11-17H2,1-2H3/p+1