[2-(6-aminopurin-9-yl)-3-(4-methylphenyl)sulfonyloxy-propyl] 4-methylbenzenesulfonate

Systemtic Name: [2-(6-aminopurin-9-yl)-3-(4-methylphenyl)sulfonyloxy-propyl] 4-methylbenzenesulfonate Openeye Name: [2-(6-aminopurin-9-yl)-3-(p-tolylsulfonyloxy)propyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [2-(6-aminopurin-9-yl)-3-(4-methylphenyl)sulfonyloxypropyl] ester IUPAC Name: [2-(6-aminopurin-9-yl)-3-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid (2-adenin-9-yl-3-tosyloxy-propyl) ester Formula: C22H23N5O6S2 MolecularWeight: 517.57792

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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=C3N=CN=C4N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC(COS(=O)(=O)C2=CC=C(C=C2)C)N3C=NC4=C3N=CN=C4N

InChI

InChI=1S/C22H23N5O6S2/c1-15-3-7-18(8-4-15)34(28,29)32-11-17(27-14-26-20-21(23)24-13-25-22(20)27)12-33-35(30,31)19-9-5-16(2)6-10-19/h3-10,13-14,17H,11-12H2,1-2H3,(H2,23,24,25)