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

Systemtic Name: 2-azanyl-9-methyl-7-(phenylmethyl)-3H-purin-9-ium-6-one; 4-methylbenzenesulfonate Openeye Name: 2-amino-7-benzyl-9-methyl-3H-purin-9-ium-6-one; 4-methylbenzenesulfonate CAS Name: 2-amino-9-methyl-7-(phenylmethyl)-3H-purin-9-ium-6-one; 4-methylbenzenesulfonate IUPAC Name: 2-amino-7-benzyl-9-methyl-3H-purin-9-ium-6-one; 4-methylbenzenesulfonate Traditional Name: 2-amino-7-benzyl-9-methyl-3H-purin-9-ium-6-one tosylate Formula: C20H21N5O4S MolecularWeight: 427.47684

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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)N)CC3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CN(C2=C1NC(=NC2=O)N)CC3=CC=CC=C3

InChI

InChI=1S/C13H13N5O.C7H8O3S/c1-17-8-18(7-9-5-3-2-4-6-9)10-11(17)15-13(14)16-12(10)19;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,8H,7H2,1H3,(H2-,14,15,16,19);2-5H,1H3,(H,8,9,10)