2-azanyl-6-[3-(3-azanyl-4-oxidanyl-4-oxidanylidene-butyl)-4-(2-azanyl-3-oxidanyl-3-oxidanylidene-propyl)-5-oxidanyl-pyridin-1-ium-1-yl]-5-methylsulfanylcarbothioyloxy-hexanoic acid

Systemtic Name: 2-azanyl-6-[3-(3-azanyl-4-oxidanyl-4-oxidanylidene-butyl)-4-(2-azanyl-3-oxidanyl-3-oxidanylidene-propyl)-5-oxidanyl-pyridin-1-ium-1-yl]-5-methylsulfanylcarbothioyloxy-hexanoic acid Openeye Name: 2-amino-6-[3-(3-amino-4-hydroxy-4-oxo-butyl)-4-(2-amino-3-hydroxy-3-oxo-propyl)-5-hydroxy-pyridin-1-ium-1-yl]-5-methylsulfanylcarbothioyloxy-hexanoic acid CAS Name: 2-amino-6-[3-(3-amino-4-hydroxy-4-oxobutyl)-4-(2-amino-3-hydroxy-3-oxopropyl)-5-hydroxy-1-pyridin-1-iumyl]-5-[(methylthio)-sulfanylidenemethoxy]hexanoic acid IUPAC Name: 2-amino-6-[3-(3-amino-4-hydroxy-4-oxobutyl)-4-(2-amino-3-hydroxy-3-oxopropyl)-5-hydroxypyridin-1-ium-1-yl]-5-methylsulfanylcarbothioyloxyhexanoic acid Traditional Name: 2-amino-6-[3-(3-amino-4-hydroxy-4-keto-butyl)-4-(2-amino-3-hydroxy-3-keto-propyl)-5-hydroxy-pyridin-1-ium-1-yl]-5-(methylthio)carbothioyloxy-hexanoic acid Formula: C20H31N4O8S2+ MolecularWeight: 519.61214

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Descriptors Computed from Structure

Canonical SMILES:

CSC(=S)OC(CCC(C(=O)O)N)C[N+]1=CC(=C(C(=C1)CCC(C(=O)O)N)CC(C(=O)O)N)O

Isomeric SMILES

CSC(=S)OC(CCC(C(=O)O)N)C[N+]1=CC(=C(C(=C1)CCC(C(=O)O)N)CC(C(=O)O)N)O

InChI

InChI=1S/C20H30N4O8S2/c1-34-20(33)32-11(3-5-14(22)18(28)29)8-24-7-10(2-4-13(21)17(26)27)12(16(25)9-24)6-15(23)19(30)31/h7,9,11,13-15H,2-6,8,21-23H2,1H3,(H3-,25,26,27,28,29,30,31)/p+1