2-[[4-azanyl-6-(3-methoxycarbonylpyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]sulfanyl]ethanoic acid

Systemtic Name: 2-[[4-azanyl-6-(3-methoxycarbonylpyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]sulfanyl]ethanoic acid Openeye Name: 2-[[4-amino-6-(3-methoxycarbonylpyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid CAS Name: 2-[[4-amino-6-(3-methoxycarbonyl-1-pyridin-1-iumyl)-1,3,5-triazin-2-yl]thio]acetic acid IUPAC Name: 2-[[4-amino-6-(3-methoxycarbonylpyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid Traditional Name: 2-[[4-amino-6-(3-carbomethoxypyridin-1-ium-1-yl)-s-triazin-2-yl]thio]acetic acid Formula: C12H12N5O4S+ MolecularWeight: 322.31978

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C12H11N5O4S/c1-21-9(20)7-3-2-4-17(5-7)11-14-10(13)15-12(16-11)22-6-8(18)19/h2-5H,6H2,1H3,(H2-,13,14,15,16,18,19)/p+1