6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-chloranyl-7H-purine

Systemtic Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-chloranyl-7H-purine Openeye Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-chloro-7H-purine CAS Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-chloro-7H-purine IUPAC Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-chloro-7H-purine Traditional Name: 2-chloro-6-(4-piperonylpiperazin-4-ium-1-yl)-7H-purine Formula: C17H18ClN6O2+ MolecularWeight: 373.81682

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=NC(=NC5=C4NC=N5)Cl

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=NC(=NC5=C4NC=N5)Cl

InChI

InChI=1S/C17H17ClN6O2/c18-17-21-15-14(19-9-20-15)16(22-17)24-5-3-23(4-6-24)8-11-1-2-12-13(7-11)26-10-25-12/h1-2,7,9H,3-6,8,10H2,(H,19,20,21,22)/p+1