4-methylbenzenesulfonate; 9-methyl-2-phenylazanyl-7-(phenylmethyl)-3H-purin-9-ium-6-one

Systemtic Name: 4-methylbenzenesulfonate; 9-methyl-2-phenylazanyl-7-(phenylmethyl)-3H-purin-9-ium-6-one Openeye Name: 2-anilino-7-benzyl-9-methyl-3H-purin-9-ium-6-one; 4-methylbenzenesulfonate CAS Name: 2-anilino-9-methyl-7-(phenylmethyl)-3H-purin-9-ium-6-one; 4-methylbenzenesulfonate IUPAC Name: 2-anilino-7-benzyl-9-methyl-3H-purin-9-ium-6-one; 4-methylbenzenesulfonate Traditional Name: 2-anilino-7-benzyl-9-methyl-3H-purin-9-ium-6-one tosylate Formula: C26H25N5O4S MolecularWeight: 503.5728

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CN(C2=C1NC(=NC2=O)NC3=CC=CC=C3)CC4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CN(C2=C1NC(=NC2=O)NC3=CC=CC=C3)CC4=CC=CC=C4

InChI

InChI=1S/C19H17N5O.C7H8O3S/c1-23-13-24(12-14-8-4-2-5-9-14)16-17(23)21-19(22-18(16)25)20-15-10-6-3-7-11-15;1-6-2-4-7(5-3-6)11(8,9)10/h2-11,13H,12H2,1H3,(H-,20,21,22,25);2-5H,1H3,(H,8,9,10)