1,3-bis(4-methylpiperazin-4-ium-1-yl)-2-(7H-purin-6-ylsulfanyl)propane-1,3-dione

Systemtic Name: 1,3-bis(4-methylpiperazin-4-ium-1-yl)-2-(7H-purin-6-ylsulfanyl)propane-1,3-dione Openeye Name: 1,3-bis(4-methylpiperazin-4-ium-1-yl)-2-(7H-purin-6-ylsulfanyl)propane-1,3-dione CAS Name: 1,3-bis(4-methyl-1-piperazin-4-iumyl)-2-(7H-purin-6-ylthio)propane-1,3-dione IUPAC Name: 1,3-bis(4-methylpiperazin-4-ium-1-yl)-2-(7H-purin-6-ylsulfanyl)propane-1,3-dione Traditional Name: 1,3-bis(4-methylpiperazin-4-ium-1-yl)-2-(7H-purin-6-ylthio)propane-1,3-dione Formula: C18H28N8O2S+2 MolecularWeight: 420.53232

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C(=O)C(C(=O)N2CC[NH+](CC2)C)SC3=NC=NC4=C3NC=N4

Isomeric SMILES

C[NH+]1CCN(CC1)C(=O)C(C(=O)N2CC[NH+](CC2)C)SC3=NC=NC4=C3NC=N4

InChI

InChI=1S/C18H26N8O2S/c1-23-3-7-25(8-4-23)17(27)14(18(28)26-9-5-24(2)6-10-26)29-16-13-15(20-11-19-13)21-12-22-16/h11-12,14H,3-10H2,1-2H3,(H,19,20,21,22)/p+2