2-[3-(6-azanyl-2-oxidanylidene-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methyl-pentanoate

Systemtic Name: 2-[3-(6-azanyl-2-oxidanylidene-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methyl-pentanoate Openeye Name: 2-[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methyl-pentanoate CAS Name: 2-[[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-1-oxopropyl]amino]-3-methylpentanoate IUPAC Name: 2-[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methylpentanoate Traditional Name: 2-[3-(6-amino-2-keto-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methyl-valerate Formula: C13H20N4O4 MolecularWeight: 296.3223

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)[O-])NC(=O)CC[N+]1=CC=C(NC1=O)N

Isomeric SMILES

CCC(C)C(C(=O)[O-])NC(=O)CC[N+]1=CC=C(NC1=O)N

InChI

InChI=1S/C13H20N4O4/c1-3-8(2)11(12(19)20)16-10(18)5-7-17-6-4-9(14)15-13(17)21/h4,6,8,11H,3,5,7H2,1-2H3,(H4,14,15,16,18,19,20,21)