[3-(4-methylphenyl)sulfonyloxy-2-(6-oxidanylidene-3H-purin-9-yl)propyl] 4-methylbenzenesulfonate

Systemtic Name: [3-(4-methylphenyl)sulfonyloxy-2-(6-oxidanylidene-3H-purin-9-yl)propyl] 4-methylbenzenesulfonate Openeye Name: [2-(6-oxo-3H-purin-9-yl)-3-(p-tolylsulfonyloxy)propyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [3-(4-methylphenyl)sulfonyloxy-2-(6-oxo-3H-purin-9-yl)propyl] ester IUPAC Name: [3-(4-methylphenyl)sulfonyloxy-2-(6-oxo-3H-purin-9-yl)propyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2-(6-keto-3H-purin-9-yl)-3-tosyloxy-propyl] ester Formula: C22H22N4O7S2 MolecularWeight: 518.56268

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC(COS(=O)(=O)C2=CC=C(C=C2)C)N3C=NC4=C3NC=NC4=O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC(COS(=O)(=O)C2=CC=C(C=C2)C)N3C=NC4=C3NC=NC4=O

InChI

InChI=1S/C22H22N4O7S2/c1-15-3-7-18(8-4-15)34(28,29)32-11-17(26-14-25-20-21(26)23-13-24-22(20)27)12-33-35(30,31)19-9-5-16(2)6-10-19/h3-10,13-14,17H,11-12H2,1-2H3,(H,23,24,27)