[3-(6-benzamidopurin-9-yl)-2-oxidanyl-propyl] 4-methylbenzenesulfonate

Systemtic Name: [3-(6-benzamidopurin-9-yl)-2-oxidanyl-propyl] 4-methylbenzenesulfonate Openeye Name: [3-(6-benzamidopurin-9-yl)-2-hydroxy-propyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [3-(6-benzamido-9-purinyl)-2-hydroxypropyl] ester IUPAC Name: [3-(6-benzamidopurin-9-yl)-2-hydroxypropyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [3-(6-benzamidopurin-9-yl)-2-hydroxy-propyl] ester Formula: C22H21N5O5S MolecularWeight: 467.49764

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC(CN2C=NC3=C2N=CN=C3NC(=O)C4=CC=CC=C4)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC(CN2C=NC3=C2N=CN=C3NC(=O)C4=CC=CC=C4)O

InChI

InChI=1S/C22H21N5O5S/c1-15-7-9-18(10-8-15)33(30,31)32-12-17(28)11-27-14-25-19-20(23-13-24-21(19)27)26-22(29)16-5-3-2-4-6-16/h2-10,13-14,17,28H,11-12H2,1H3,(H,23,24,26,29)