7-(2-hydroxyethyl)-3H-purin-6-one; 4-methylbenzenesulfonic acid

Systemtic Name: 7-(2-hydroxyethyl)-3H-purin-6-one; 4-methylbenzenesulfonic acid Openeye Name: 7-(2-hydroxyethyl)-3H-purin-6-one; 4-methylbenzenesulfonic acid CAS Name: 7-(2-hydroxyethyl)-3H-purin-6-one; 4-methylbenzenesulfonic acid IUPAC Name: 7-(2-hydroxyethyl)-3H-purin-6-one; 4-methylbenzenesulfonic acid Traditional Name: 7-(2-hydroxyethyl)-3H-purin-6-one; tosylic acid Formula: C14H16N4O5S MolecularWeight: 352.36564

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.C1=NC(=O)C2=C(N1)N=CN2CCO

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1=NC(=O)C2=C(N1)N=CN2CCO

InChI

InChI=1S/C7H8N4O2.C7H8O3S/c12-2-1-11-4-10-6-5(11)7(13)9-3-8-6;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,12H,1-2H2,(H,8,9,13);2-5H,1H3,(H,8,9,10)