2-(2-benzamido-6-oxidanylidene-3H-purin-7-yl)ethyl 4-methylbenzenesulfonate

Systemtic Name: 2-(2-benzamido-6-oxidanylidene-3H-purin-7-yl)ethyl 4-methylbenzenesulfonate Openeye Name: 2-(2-benzamido-6-oxo-3H-purin-7-yl)ethyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 2-(2-benzamido-6-oxo-3H-purin-7-yl)ethyl ester IUPAC Name: 2-(2-benzamido-6-oxo-3H-purin-7-yl)ethyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 2-(2-benzamido-6-keto-3H-purin-7-yl)ethyl ester Formula: C21H19N5O5S MolecularWeight: 453.47106

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCN2C=NC3=C2C(=O)N=C(N3)NC(=O)C4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCN2C=NC3=C2C(=O)N=C(N3)NC(=O)C4=CC=CC=C4

InChI

InChI=1S/C21H19N5O5S/c1-14-7-9-16(10-8-14)32(29,30)31-12-11-26-13-22-18-17(26)20(28)25-21(23-18)24-19(27)15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H2,23,24,25,27,28)