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(5R,,6S)-6-(1-hydroxyethyl)-3-[(1-methylpyridin-1-ium-2-yl)methylsulf

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摘 要: (5R,,6S)-6-(1-hydroxyethyl)-3-[(1-methylpyridin-1-ium-2-yl)methylsulfanyl]-7-,oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,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
[Synonyms]

[Structure]
 (5R,,6S)-6-(1-hydroxyethyl)-3-[(1-methylpyridin-1-ium-2-yl)methylsulf

[ Properties Computed from Structure]
Molecular Weight335.39806 [g/mol]
Molecular FormulaC16H19N2O4S+
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count5
Exact Mass335.106553
MonoIsotopic Mass335.106553
Topological Polar Surface Area81.7
Heavy Atom Count23
Formal Charge1
Complexity550
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-carboxylic acid
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/p+1/t9-,11-,
13-/m1/s1/fC16H19N2O4S/h21H/q+1

 
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