1-[1-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-3-(7H-purin-8-ylsulfanyl)propan-2-ol

Systemtic Name: 1-[1-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-3-(7H-purin-8-ylsulfanyl)propan-2-ol Openeye Name: 1-[1-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-3-(7H-purin-8-ylsulfanyl)propan-2-ol CAS Name: 1-[1-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]-3-(7H-purin-8-ylthio)-2-propanol IUPAC Name: 1-[1-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-3-(7H-purin-8-ylsulfanyl)propan-2-ol Traditional Name: 1-(1-piperonylpiperazin-1-ium-1-yl)-3-(7H-purin-8-ylthio)propan-2-ol Formula: C20H25N6O3S+ MolecularWeight: 429.5159

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+](CCN1)(CC2=CC3=C(C=C2)OCO3)CC(CSC4=NC5=NC=NC=C5N4)O

Isomeric SMILES

C1C[N+](CCN1)(CC2=CC3=C(C=C2)OCO3)CC(CSC4=NC5=NC=NC=C5N4)O

InChI

InChI=1S/C20H25N6O3S/c27-15(11-30-20-24-16-8-22-12-23-19(16)25-20)10-26(5-3-21-4-6-26)9-14-1-2-17-18(7-14)29-13-28-17/h1-2,7-8,12,15,21,27H,3-6,9-11,13H2,(H,22,23,24,25)/q+1