2-[[2-[(4-azanylcyclohexyl)amino]-9-(thiolan-3-yl)purin-6-yl]amino]ethyl benzoate

Systemtic Name: 2-[[2-[(4-azanylcyclohexyl)amino]-9-(thiolan-3-yl)purin-6-yl]amino]ethyl benzoate Openeye Name: 2-[[2-[(4-aminocyclohexyl)amino]-9-tetrahydrothiophen-3-yl-purin-6-yl]amino]ethyl benzoate CAS Name: benzoic acid 2-[[2-[(4-aminocyclohexyl)amino]-9-(3-thiolanyl)-6-purinyl]amino]ethyl ester IUPAC Name: 2-[[2-[(4-aminocyclohexyl)amino]-9-(thiolan-3-yl)purin-6-yl]amino]ethyl benzoate Traditional Name: benzoic acid 2-[[2-[(4-aminocyclohexyl)amino]-9-tetrahydrothiophen-3-yl-purin-6-yl]amino]ethyl ester Formula: C24H31N7O2S MolecularWeight: 481.61364

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC(CCC1N)NC2=NC3=C(C(=N2)NCCOC(=O)C4=CC=CC=C4)N=CN3C5CCSC5

Isomeric SMILES

C1CC(CCC1N)NC2=NC3=C(C(=N2)NCCOC(=O)C4=CC=CC=C4)N=CN3C5CCSC5

InChI

InChI=1S/C24H31N7O2S/c25-17-6-8-18(9-7-17)28-24-29-21(26-11-12-33-23(32)16-4-2-1-3-5-16)20-22(30-24)31(15-27-20)19-10-13-34-14-19/h1-5,15,17-19H,6-14,25H2,(H2,26,28,29,30)