8-[4-(diphenylmethyl)piperazin-1-ium-1-ylidene]-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purine-2,6-dione

Systemtic Name: 8-[4-(diphenylmethyl)piperazin-1-ium-1-ylidene]-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purine-2,6-dione Openeye Name: 8-(4-benzhydrylpiperazin-1-ium-1-ylidene)-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purine-2,6-dione CAS Name: 8-[4-(diphenylmethyl)-1-piperazin-1-iumylidene]-3-methyl-7-[2-(2-pyrimidinylthio)ethyl]-5H-purine-2,6-dione IUPAC Name: 8-(4-benzhydrylpiperazin-1-ium-1-ylidene)-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purine-2,6-dione Traditional Name: 8-(4-benzhydrylpiperazin-1-ium-1-ylidene)-3-methyl-7-[2-(2-pyrimidylthio)ethyl]-5H-purine-2,6-quinone Formula: C29H31N8O2S+ MolecularWeight: 555.67384

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=NC(=[N+]3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)N(C2C(=O)NC1=O)CCSC6=NC=CC=N6

Isomeric SMILES

CN1C2=NC(=[N+]3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)N(C2C(=O)NC1=O)CCSC6=NC=CC=N6

InChI

InChI=1S/C29H30N8O2S/c1-34-25-24(26(38)33-29(34)39)37(19-20-40-27-30-13-8-14-31-27)28(32-25)36-17-15-35(16-18-36)23(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,23-24H,15-20H2,1H3/p+1