5-[5-methyl-2-oxidanylidene-4-[2-(pyridin-1-ium-2-ylamino)ethylamino]pyrimidin-1-yl]pentanoic acid ethanoate

Systemtic Name: 5-[5-methyl-2-oxidanylidene-4-[2-(pyridin-1-ium-2-ylamino)ethylamino]pyrimidin-1-yl]pentanoic acid ethanoate Openeye Name: 5-[5-methyl-2-oxo-4-[2-(pyridin-1-ium-2-ylamino)ethylamino]pyrimidin-1-yl]pentanoic acid acetate CAS Name: 5-[5-methyl-2-oxo-4-[2-(2-pyridin-1-iumylamino)ethylamino]-1-pyrimidinyl]pentanoic acid acetate IUPAC Name: 5-[5-methyl-2-oxo-4-[2-(pyridin-1-ium-2-ylamino)ethylamino]pyrimidin-1-yl]pentanoic acid acetate Traditional Name: 5-[2-keto-5-methyl-4-[2-(pyridin-1-ium-2-ylamino)ethylamino]pyrimidin-1-yl]valeric acid acetate Formula: C19H27N5O5 MolecularWeight: 405.44818

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CN(C(=O)N=C1NCCNC2=CC=CC=[NH+]2)CCCCC(=O)O.CC(=O)[O-]

Isomeric SMILES

CC1=CN(C(=O)N=C1NCCNC2=CC=CC=[NH+]2)CCCCC(=O)O.CC(=O)[O-]

InChI

InChI=1S/C17H23N5O3.C2H4O2/c1-13-12-22(11-5-3-7-15(23)24)17(25)21-16(13)20-10-9-19-14-6-2-4-8-18-14;1-2(3)4/h2,4,6,8,12H,3,5,7,9-11H2,1H3,(H,18,19)(H,23,24)(H,20,21,25);1H3,(H,3,4)