[1-[4-(phenylmethyl)piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-yl] ethanoate

Systemtic Name: [1-[4-(phenylmethyl)piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-yl] ethanoate Openeye Name: [1-[(4-benzylpiperazin-1-yl)methyl]-2-(7H-purin-6-ylsulfanyl)ethyl] acetate CAS Name: acetic acid [1-[4-(phenylmethyl)-1-piperazinyl]-3-(7H-purin-6-ylthio)propan-2-yl] ester IUPAC Name: [1-(4-benzylpiperazin-1-yl)-3-(7H-purin-6-ylsulfanyl)propan-2-yl] acetate Traditional Name: acetic acid [1-[(4-benzylpiperazino)methyl]-2-(7H-purin-6-ylthio)ethyl] ester Formula: C21H26N6O2S MolecularWeight: 426.53514

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC(CN1CCN(CC1)CC2=CC=CC=C2)CSC3=NC=NC4=C3NC=N4

Isomeric SMILES

CC(=O)OC(CN1CCN(CC1)CC2=CC=CC=C2)CSC3=NC=NC4=C3NC=N4

InChI

InChI=1S/C21H26N6O2S/c1-16(28)29-18(13-30-21-19-20(23-14-22-19)24-15-25-21)12-27-9-7-26(8-10-27)11-17-5-3-2-4-6-17/h2-6,14-15,18H,7-13H2,1H3,(H,22,23,24,25)