2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-prop-2-enyl-purine dihydrate dihydrochloride

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-prop-2-enyl-purine dihydrate dihydrochloride Openeye Name: 9-allyl-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]purine dihydrate dihydrochloride CAS Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-9-prop-2-enylpurine dihydrate dihydrochloride IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-prop-2-enylpurine dihydrate dihydrochloride Traditional Name: 9-allyl-2-(4-piperonylpiperazino)purine dihydrate dihydrochloride Formula: C20H28Cl2N6O4 MolecularWeight: 487.38012

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Descriptors Computed from Structure

Canonical SMILES:

C=CCN1C=NC2=CN=C(N=C21)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5.O.O.Cl.Cl

Isomeric SMILES

C=CCN1C=NC2=CN=C(N=C21)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5.O.O.Cl.Cl

InChI

InChI=1S/C20H22N6O2.2ClH.2H2O/c1-2-5-26-13-22-16-11-21-20(23-19(16)26)25-8-6-24(7-9-25)12-15-3-4-17-18(10-15)28-14-27-17;;;;/h2-4,10-11,13H,1,5-9,12,14H2;2*1H;2*1H2