23682211 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 19 16 16 8 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 -1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 13 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 21 22 22 23 23 10 18 20 9 10 11 12 16 18 14 32 15 31 17 33 19 34 13 20 15 16 24 17 25 19 26 18 27 28 29 30 21 22 35 36 23 37 38 39 7 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 14 5 15 16 24 1 1 15 6 14 17 25 1 1 16 4 14 19 26 1 1 17 7 18 15 27 2 1 18 2 17 4 28 2 1 13 -1 9 20 2 21 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8.5991 6.001 7.7331 4.269 2.5369 4.269 6.001 2.5369 6.8671 8.5991 7.2331 8.2331 6.8671 3.403 4.269 3.403 5.135 5.135 2.5369 6.001 5.135 5.135 4.269 3.403 3.732 3.403 5.135 5.135 1.9264 2.3249 3.732 2 6.538 2 4.5244 4.923 5.672 4.269 3.732 3.905 -0.595 2.405 -0.595 -2.595 -3.595 -2.595 0.405 1.905 2.905 3.271 1.539 0.905 -2.095 -2.595 -1.095 -2.095 -1.095 -0.595 0.405 0.905 1.905 2.405 -2.715 -2.905 -0.475 -2.715 -0.475 -0.4873 -1.1776 -3.905 -2.285 -2.285 0.715 1.0127 0.3224 2.215 3.025 2.095 6 5 5 6 5 14 15 16 17 18 5 6 19 7 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 509 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0723C00604000000000000000000000000000000000240000000000000000000000001E04040800000814A5C002800000100608A00020620030000000200010080000300008011002200100024000050000230001C060040000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;[(E)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanylbut-3-enylideneamino] sulfate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;[(E)-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]thio]but-3-enylideneamino] sulfate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;[(<I>E</I>)-1-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;[(E)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;[(E)-1-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;[(E)-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]thio]but-3-enylideneamino] sulfate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);/q;+1/p-1/b11-6+;/t5-,7-,8+,9-,10+;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QKFAFSGJTMHRRY-OCFLFPRFSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.99035492 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H16KNO9S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 397.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O.[K+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O.[K+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 203 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.99035492 23 5 5 0 1 1 0 0 2 -1