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

Systemtic Name: 7-(2-hydroxyethyl)-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione; pyridine-3-carboxylate Openeye Name: 7-(2-hydroxyethyl)-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione; pyridine-3-carboxylate CAS Name: 7-(2-hydroxyethyl)-3-methyl-8-(1-piperazin-4-iumyl)purine-2,6-dione; 3-pyridinecarboxylate IUPAC Name: 7-(2-hydroxyethyl)-3-methyl-8-piperazin-4-ium-1-ylpurine-2,6-dione; pyridine-3-carboxylate Traditional Name: 7-(2-hydroxyethyl)-3-methyl-8-piperazin-4-ium-1-yl-xanthine; nicotinate Formula: C18H23N7O5 MolecularWeight: 417.41912

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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(=CN=C1)C(=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C12H18N6O3.C6H5NO2/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(9)5-2-1-3-7-4-5/h13,19H,2-7H2,1H3,(H,15,20,21);1-4H,(H,8,9)