[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-propylsulfanyl-2H-purin-2-yl] ethanoate

Systemtic Name: [1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-propylsulfanyl-2H-purin-2-yl] ethanoate Openeye Name: [1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-propylsulfanyl-2H-purin-2-yl] acetate CAS Name: acetic acid [1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-3-(propylthio)-2H-purin-2-yl] ester IUPAC Name: [1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-propylsulfanyl-2H-purin-2-yl] acetate Traditional Name: acetic acid [1-(4-piperonylpiperazino)-3-(propylthio)-2H-purin-2-yl] ester Formula: C22H28N6O4S MolecularWeight: 472.56052

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Descriptors Computed from Structure

Canonical SMILES:

CCCSN1C(N(C=C2C1=NC=N2)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5)OC(=O)C

Isomeric SMILES

CCCSN1C(N(C=C2C1=NC=N2)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5)OC(=O)C

InChI

InChI=1S/C22H28N6O4S/c1-3-10-33-28-21-18(23-14-24-21)13-27(22(28)32-16(2)29)26-8-6-25(7-9-26)12-17-4-5-19-20(11-17)31-15-30-19/h4-5,11,13-14,22H,3,6-10,12,15H2,1-2H3