2-[(2-pyridin-4-yl-3H-benzimidazol-5-yl)carbonylamino]-3-(pyrimidin-1-ium-2-ylamino)propanoic acid

Systemtic Name: 2-[(2-pyridin-4-yl-3H-benzimidazol-5-yl)carbonylamino]-3-(pyrimidin-1-ium-2-ylamino)propanoic acid Openeye Name: 2-[[2-(4-pyridyl)-3H-benzimidazole-5-carbonyl]amino]-3-(pyrimidin-1-ium-2-ylamino)propanoic acid CAS Name: 2-[[oxo-(2-pyridin-4-yl-3H-benzimidazol-5-yl)methyl]amino]-3-(2-pyrimidin-1-iumylamino)propanoic acid IUPAC Name: 2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(pyrimidin-1-ium-2-ylamino)propanoic acid Traditional Name: 2-[[2-(4-pyridyl)-3H-benzimidazole-5-carbonyl]amino]-3-(pyrimidin-1-ium-2-ylamino)propionic acid Formula: C20H18N7O3+ MolecularWeight: 404.40202

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Descriptors Computed from Structure

Canonical SMILES:

C1=CN=C([NH+]=C1)NCC(C(=O)O)NC(=O)C2=CC3=C(C=C2)N=C(N3)C4=CC=NC=C4

Isomeric SMILES

C1=CN=C([NH+]=C1)NCC(C(=O)O)NC(=O)C2=CC3=C(C=C2)N=C(N3)C4=CC=NC=C4

InChI

InChI=1S/C20H17N7O3/c28-18(27-16(19(29)30)11-24-20-22-6-1-7-23-20)13-2-3-14-15(10-13)26-17(25-14)12-4-8-21-9-5-12/h1-10,16H,11H2,(H,25,26)(H,27,28)(H,29,30)(H,22,23,24)/p+1