2-[4-azanyl-5-chloranyl-6-(3-methoxycarbonylpyridin-1-ium-1-yl)pyrimidin-2-yl]sulfanylethanoic acid

Systemtic Name: 2-[4-azanyl-5-chloranyl-6-(3-methoxycarbonylpyridin-1-ium-1-yl)pyrimidin-2-yl]sulfanylethanoic acid Openeye Name: 2-[4-amino-5-chloro-6-(3-methoxycarbonylpyridin-1-ium-1-yl)pyrimidin-2-yl]sulfanylacetic acid CAS Name: 2-[[4-amino-5-chloro-6-(3-methoxycarbonyl-1-pyridin-1-iumyl)-2-pyrimidinyl]thio]acetic acid IUPAC Name: 2-[4-amino-5-chloro-6-(3-methoxycarbonylpyridin-1-ium-1-yl)pyrimidin-2-yl]sulfanylacetic acid Traditional Name: 2-[[4-amino-6-(3-carbomethoxypyridin-1-ium-1-yl)-5-chloro-pyrimidin-2-yl]thio]acetic acid Formula: C13H12ClN4O4S+ MolecularWeight: 355.77678

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C[N+](=CC=C1)C2=C(C(=NC(=N2)SCC(=O)O)N)Cl

Isomeric SMILES

COC(=O)C1=C[N+](=CC=C1)C2=C(C(=NC(=N2)SCC(=O)O)N)Cl

InChI

InChI=1S/C13H11ClN4O4S/c1-22-12(21)7-3-2-4-18(5-7)11-9(14)10(15)16-13(17-11)23-6-8(19)20/h2-5H,6H2,1H3,(H2-,15,16,17,19,20)/p+1