1-(5-azanyl-2-methylsulfanylcarbothioyloxy-6-oxidanyl-6-oxidanylidene-hexyl)-5-(3-azanyl-4-oxidanyl-4-oxidanylidene-butyl)-4-(2-azanyl-3-oxidanyl-3-oxidanylidene-propyl)pyridin-1-ium-3-olate

Systemtic Name: 1-(5-azanyl-2-methylsulfanylcarbothioyloxy-6-oxidanyl-6-oxidanylidene-hexyl)-5-(3-azanyl-4-oxidanyl-4-oxidanylidene-butyl)-4-(2-azanyl-3-oxidanyl-3-oxidanylidene-propyl)pyridin-1-ium-3-olate Openeye Name: 1-(5-amino-6-hydroxy-2-methylsulfanylcarbothioyloxy-6-oxo-hexyl)-5-(3-amino-4-hydroxy-4-oxo-butyl)-4-(2-amino-3-hydroxy-3-oxo-propyl)pyridin-1-ium-3-olate CAS Name: 1-[5-amino-6-hydroxy-2-[(methylthio)-sulfanylidenemethoxy]-6-oxohexyl]-5-(3-amino-4-hydroxy-4-oxobutyl)-4-(2-amino-3-hydroxy-3-oxopropyl)-3-pyridin-1-iumolate IUPAC Name: 1-(5-amino-6-hydroxy-2-methylsulfanylcarbothioyloxy-6-oxohexyl)-5-(3-amino-4-hydroxy-4-oxobutyl)-4-(2-amino-3-hydroxy-3-oxopropyl)pyridin-1-ium-3-olate Traditional Name: 5-(3-amino-4-hydroxy-4-keto-butyl)-1-[5-amino-6-hydroxy-6-keto-2-(methylthio)carbothioyloxy-hexyl]-4-(2-amino-3-hydroxy-3-keto-propyl)pyridin-1-ium-3-olate Formula: C20H30N4O8S2 MolecularWeight: 518.6042

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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)