(2S,3S,4S,5R)-6-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Base Information

• Chemical Name: (2S,3S,4S,5R)-6-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• CAS No.: 109521-63-3
• Molecular Formula: C18H19ClN2O11S
• Molecular Weight: 506.9
• DSSTox Substance ID: DTXSID60911229

Synonyms:1-O-(4-Chloro-2-{[(furan-2-yl)methyl]amino}-5-sulfamoylbenzoyl)hexopyranuronic acid;DTXSID60911229;CHEBI:143337;(2S,3S,4S,5R)-6-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;109521-63-3

Chemical Property of (2S,3S,4S,5R)-6-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Chemical Property:

• XLogP3: 0.2
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 8
• Exact Mass: 506.0398083
• Heavy Atom Count: 33
• Complexity: 825

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Useful:

• Canonical SMILES: C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O)S(=O)(=O)N)Cl
• Isomeric SMILES: C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)S(=O)(=O)N)Cl

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