7-(2-hydroxyethyl)-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione; 2-oxidanylbenzoate

Systemtic Name: 7-(2-hydroxyethyl)-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione; 2-oxidanylbenzoate Openeye Name: 2-hydroxybenzoate; 7-(2-hydroxyethyl)-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione CAS Name: 2-hydroxybenzoate; 7-(2-hydroxyethyl)-3-methyl-8-(1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 2-hydroxybenzoate; 7-(2-hydroxyethyl)-3-methyl-8-piperazin-4-ium-1-ylpurine-2,6-dione Traditional Name: 7-(2-hydroxyethyl)-3-methyl-8-piperazin-4-ium-1-yl-xanthine; salicylate Formula: C19H24N6O6 MolecularWeight: 432.43046

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)CCO.C1=CC=C(C(=C1)C(=O)[O-])O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)CCO.C1=CC=C(C(=C1)C(=O)[O-])O

InChI

InChI=1S/C12H18N6O3.C7H6O3/c1-16-9-8(10(20)15-12(16)21)18(6-7-19)11(14-9)17-4-2-13-3-5-17;8-6-4-2-1-3-5(6)7(9)10/h13,19H,2-7H2,1H3,(H,15,20,21);1-4,8H,(H,9,10)