3-azanyl-1H-1,2,4-triazole-5-carboxylate; 7-(2-hydroxyethyl)-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione

Systemtic Name: 3-azanyl-1H-1,2,4-triazole-5-carboxylate; 7-(2-hydroxyethyl)-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione Openeye Name: 3-amino-1H-1,2,4-triazole-5-carboxylate; 7-(2-hydroxyethyl)-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione CAS Name: 3-amino-1H-1,2,4-triazole-5-carboxylate; 7-(2-hydroxyethyl)-3-methyl-8-(1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 3-amino-1H-1,2,4-triazole-5-carboxylate; 7-(2-hydroxyethyl)-3-methyl-8-piperazin-4-ium-1-ylpurine-2,6-dione Traditional Name: 3-amino-1H-1,2,4-triazole-5-carboxylate; 7-(2-hydroxyethyl)-3-methyl-8-piperazin-4-ium-1-yl-xanthine Formula: C15H22N10O5 MolecularWeight: 422.39918

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)CCO.C1(=NC(=NN1)N)C(=O)[O-]

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)CCO.C1(=NC(=NN1)N)C(=O)[O-]

InChI

InChI=1S/C12H18N6O3.C3H4N4O2/c1-16-9-8(10(20)15-12(16)21)18(6-7-19)11(14-9)17-4-2-13-3-5-17;4-3-5-1(2(8)9)6-7-3/h13,19H,2-7H2,1H3,(H,15,20,21);(H,8,9)(H3,4,5,6,7)