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

Systemtic Name: 7-(2-hydroxyethyl)-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione; 3-methoxy-4-oxidanyl-benzoate Openeye Name: 7-(2-hydroxyethyl)-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione; 4-hydroxy-3-methoxy-benzoate CAS Name: 7-(2-hydroxyethyl)-3-methyl-8-(1-piperazin-4-iumyl)purine-2,6-dione; 4-hydroxy-3-methoxybenzoate IUPAC Name: 7-(2-hydroxyethyl)-3-methyl-8-piperazin-4-ium-1-ylpurine-2,6-dione; 4-hydroxy-3-methoxybenzoate Traditional Name: 7-(2-hydroxyethyl)-3-methyl-8-piperazin-4-ium-1-yl-xanthine; 4-hydroxy-3-methoxy-benzoate Formula: C20H26N6O7 MolecularWeight: 462.45644

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)CCO.COC1=C(C=CC(=C1)C(=O)[O-])O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)CCO.COC1=C(C=CC(=C1)C(=O)[O-])O

InChI

InChI=1S/C12H18N6O3.C8H8O4/c1-16-9-8(10(20)15-12(16)21)18(6-7-19)11(14-9)17-4-2-13-3-5-17;1-12-7-4-5(8(10)11)2-3-6(7)9/h13,19H,2-7H2,1H3,(H,15,20,21);2-4,9H,1H3,(H,10,11)