[4-[2-acetamido-6-oxidanylidene-7-(phenylmethyl)-3H-purin-9-ium-9-yl]-2-(acetyloxymethyl)butyl] ethanoate; 4-methylbenzenesulfonate

Systemtic Name: [4-[2-acetamido-6-oxidanylidene-7-(phenylmethyl)-3H-purin-9-ium-9-yl]-2-(acetyloxymethyl)butyl] ethanoate; 4-methylbenzenesulfonate Openeye Name: [4-(2-acetamido-7-benzyl-6-oxo-3H-purin-9-ium-9-yl)-2-(acetoxymethyl)butyl] acetate; 4-methylbenzenesulfonate CAS Name: acetic acid [4-[2-acetamido-6-oxo-7-(phenylmethyl)-3H-purin-9-ium-9-yl]-2-(acetyloxymethyl)butyl] ester; 4-methylbenzenesulfonate IUPAC Name: [4-(2-acetamido-7-benzyl-6-oxo-3H-purin-9-ium-9-yl)-2-(acetyloxymethyl)butyl] acetate; 4-methylbenzenesulfonate Traditional Name: acetic acid [4-(2-acetamido-7-benzyl-6-keto-3H-purin-9-ium-9-yl)-2-(acetoxymethyl)butyl] ester tosylate Formula: C30H35N5O9S MolecularWeight: 641.692

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(=O)NC1=NC(=O)C2=C(N1)[N+](=CN2CC3=CC=CC=C3)CCC(COC(=O)C)COC(=O)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(=O)NC1=NC(=O)C2=C(N1)[N+](=CN2CC3=CC=CC=C3)CCC(COC(=O)C)COC(=O)C

InChI

InChI=1S/C23H27N5O6.C7H8O3S/c1-15(29)24-23-25-21-20(22(32)26-23)28(11-18-7-5-4-6-8-18)14-27(21)10-9-19(12-33-16(2)30)13-34-17(3)31;1-6-2-4-7(5-3-6)11(8,9)10/h4-8,14,19H,9-13H2,1-3H3,(H-,24,25,26,29,32);2-5H,1H3,(H,8,9,10)