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Cefoperazone Impurity J

CAT: 1299-RM-C061710-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C061710-02Size:25 mg
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CAS Number
24209-38-9
Synonyms
(6R,7R) -7-amino-3- (((1-methyl-1H-tetrazol-5-yl) thio) methyl) -8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Formula
C10H12N6O3S2
Molecular Weight
328.37
Target Alternative Name
Cefoperazone
Product Name Synonym
(6R,7R) -7-amino-3- (((1-methyl-1H-tetrazol-5-yl) thio) methyl) -8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Chemical Information

(6R,7R)-7-Amino-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
CAS Number24209-38-9
PubChem CID483175
IUPAC Name(6R,7R)-7-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular FormulaC10H12N6O3S2
Molecular Weight328.4
XLogP-3.6
Topological Polar Surface Area178
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count21
Formal Charge0
Complexity515
SMILES
CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)N)SC2)C(=O)O
InChI
InChI=1S/C10H12N6O3S2/c1-15-10(12-13-14-15)21-3-4-2-20-8-5(11)7(17)16(8)6(4)9(18)19/h5,8H,2-3,11H2,1H3,(H,18,19)/t5-,8-/m1/s1
InChIKey
XUTQHTOXGKVJPN-SVGQVSJJSA-N
Chemical Structure
2D Structure
2D structure of (6R,7R)-7-Amino-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
CAS: 24209-38-9
CID: 483175
Formula: C10H12N6O3S2
MW: 328.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight328.4
XLogP3-3.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass328.04123061
Monoisotopic Mass328.04123061
Topological Polar Surface Area178 Ų
Heavy Atom Count21
Formal Charge0
Complexity515
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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