7-(2-hydroxyethyl)-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione; (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: 7-(2-hydroxyethyl)-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione; (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: 7-(2-hydroxyethyl)-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione; (E)-4-hydroxy-4-oxo-but-2-enoate CAS Name: 7-(2-hydroxyethyl)-3-methyl-8-(1-piperazin-4-iumyl)purine-2,6-dione; (E)-4-hydroxy-4-oxo-2-butenoate IUPAC Name: 7-(2-hydroxyethyl)-3-methyl-8-piperazin-4-ium-1-ylpurine-2,6-dione; (E)-4-hydroxy-4-oxobut-2-enoate Traditional Name: 7-(2-hydroxyethyl)-3-methyl-8-piperazin-4-ium-1-yl-xanthine; (E)-4-hydroxy-4-keto-but-2-enoate Formula: C16H22N6O7 MolecularWeight: 410.38188

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C12H18N6O3.C4H4O4/c1-16-9-8(10(20)15-12(16)21)18(6-7-19)11(14-9)17-4-2-13-3-5-17;5-3(6)1-2-4(7)8/h13,19H,2-7H2,1H3,(H,15,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1+