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

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

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC4=CC=CC=C4)CCCSC5=NC=CC=N5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC4=CC=CC=C4)CCCSC5=NC=CC=N5

InChI

InChI=1S/C24H28N8O2S/c1-29-20-19(21(33)28-24(29)34)32(11-6-16-35-22-25-9-5-10-26-22)23(27-20)31-14-12-30(13-15-31)17-18-7-3-2-4-8-18/h2-5,7-10H,6,11-17H2,1H3,(H,28,33,34)/p+1