[1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-yl] 3,4,5-trimethoxybenzoate

Systemtic Name: [1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-yl] 3,4,5-trimethoxybenzoate Openeye Name: [1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-(7H-purin-6-ylsulfanyl)ethyl] 3,4,5-trimethoxybenzoate CAS Name: 3,4,5-trimethoxybenzoic acid [1-[4-[bis(4-fluorophenyl)methyl]-1-piperazinyl]-3-(7H-purin-6-ylthio)propan-2-yl] ester IUPAC Name: [1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-yl] 3,4,5-trimethoxybenzoate Traditional Name: 3,4,5-trimethoxybenzoic acid [1-[[4-[bis(4-fluorophenyl)methyl]piperazino]methyl]-2-(7H-purin-6-ylthio)ethyl] ester Formula: C35H36F2N6O5S MolecularWeight: 690.759346

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)C(=O)OC(CN2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)CSC5=NC=NC6=C5NC=N6

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)OC(CN2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)CSC5=NC=NC6=C5NC=N6

InChI

InChI=1S/C35H36F2N6O5S/c1-45-28-16-24(17-29(46-2)32(28)47-3)35(44)48-27(19-49-34-30-33(39-20-38-30)40-21-41-34)18-42-12-14-43(15-13-42)31(22-4-8-25(36)9-5-22)23-6-10-26(37)11-7-23/h4-11,16-17,20-21,27,31H,12-15,18-19H2,1-3H3,(H,38,39,40,41)