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Bmy-25174 ,Bmy 25174 ,3-((N-Methylpyridinium)-2-yl-methylthio)-6-(1-hy

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摘 要:Bmy-25174 ,Bmy 25174 ,3-((N-Methylpyridinium)-2-yl-methylthio)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylate ,91615-54-2,Pyridinium, 2-(((2-carboxy-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo(3.2.0)hept-2-en-3-yl)thio)methyl)-1-methy
[Synonyms]
Bmy-25174
Bmy 25174
3-((N-Methylpyridinium)-2-yl-methylthio)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylate
91615-54-2
Pyridinium, 2-(((2-carboxy-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo(3.2.0)hept-2-en-3-yl)thio)methyl)-1-methyl-, hydroxide, inner salt, (5R-(5alpha,6alpha(R*)))-

[Structure]
Bmy-25174 ,Bmy 25174 ,3-((N-Methylpyridinium)-2-yl-methylthio)-6-(1-hy

[ Properties Computed from Structure]
Molecular Weight334.39012 [g/mol]
Molecular FormulaC16H18N2O4S
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count4
Exact Mass334.098728
MonoIsotopic Mass334.098728
Topological Polar Surface Area84.6
Heavy Atom Count23
Formal Charge0
Complexity545
Isotope Atom Count0
Defined Atom StereoCenter Count3
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (5R,
6S)-6-(1-hydroxyethyl)-3-[(1-methylpyridin-1-ium-2-yl)methylsulfanyl]-7-
oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
Canonical SMILES: CC(C1C2CC(=C(N2C1=O)C(=O)[O-])SCC3=CC=CC=[N+]3C)O
Isomeric SMILES: C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])SCC3=CC=CC=[N+]3C)O
InChI: InChI=1/C16H18N2O4S/c1-9(19)13-11-7-12(14(16(21)22)18(11)15(13)20)23-8-
10-5-3-4-6-17(10)2/h3-6,9,11,13,19H,7-8H2,1-2H3/t9-,11-,13-/m1/s1

 
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