1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(7H-purin-6-ylsulfanyl)ethanone

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(7H-purin-6-ylsulfanyl)ethanone Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(7H-purin-6-ylsulfanyl)ethanone CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-(7H-purin-6-ylthio)ethanone IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(7H-purin-6-ylsulfanyl)ethanone Traditional Name: 1-(4-piperonylpiperazin-4-ium-1-yl)-2-(7H-purin-6-ylthio)ethanone Formula: C19H21N6O3S+ MolecularWeight: 413.47344

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CSC4=NC=NC5=C4NC=N5

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CSC4=NC=NC5=C4NC=N5

InChI

InChI=1S/C19H20N6O3S/c26-16(9-29-19-17-18(21-10-20-17)22-11-23-19)25-5-3-24(4-6-25)8-13-1-2-14-15(7-13)28-12-27-14/h1-2,7,10-11H,3-6,8-9,12H2,(H,20,21,22,23)/p+1