3-(6-benzamidopurin-9-yl)propyl 4-methylbenzenesulfonate

Systemtic Name: 3-(6-benzamidopurin-9-yl)propyl 4-methylbenzenesulfonate Openeye Name: 3-(6-benzamidopurin-9-yl)propyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 3-(6-benzamido-9-purinyl)propyl ester IUPAC Name: 3-(6-benzamidopurin-9-yl)propyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 3-(6-benzamidopurin-9-yl)propyl ester Formula: C22H21N5O4S MolecularWeight: 451.49824

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCCN2C=NC3=C2N=CN=C3NC(=O)C4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCCN2C=NC3=C2N=CN=C3NC(=O)C4=CC=CC=C4

InChI

InChI=1S/C22H21N5O4S/c1-16-8-10-18(11-9-16)32(29,30)31-13-5-12-27-15-25-19-20(23-14-24-21(19)27)26-22(28)17-6-3-2-4-7-17/h2-4,6-11,14-15H,5,12-13H2,1H3,(H,23,24,26,28)