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Ceftriaxone EP Impurity E

CAT: 1299-RM-C062405-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C062405-03Size:50 mg
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CAS Number
58909-56-1
Synonyms
(6R,7R) -7-amino-3- (((2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl) thio) methyl) -8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Formula
C12H13N5O5S2
Molecular Weight
371.39
Target Alternative Name
Ceftriaxone
Product Name Synonym
(6R,7R) -7-amino-3- (((2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl) thio) methyl) -8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Chemical Information

(6R-trans)-7-Amino-8-oxo-3-(((1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio)methyl)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
CAS Number58909-56-1
PubChem CID6351062
IUPAC Name(6R,7R)-7-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular FormulaC12H13N5O5S2
Molecular Weight371.4
XLogP-3.8
Topological Polar Surface Area196
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count24
Formal Charge0
Complexity721
SMILES
CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)N)SC2)C(=O)O
InChI
InChI=1S/C12H13N5O5S2/c1-16-12(14-7(18)8(19)15-16)24-3-4-2-23-10-5(13)9(20)17(10)6(4)11(21)22/h5,10H,2-3,13H2,1H3,(H,15,19)(H,21,22)/t5-,10-/m1/s1
InChIKey
YTUNICCSPPTMJY-GPXNAGAYSA-N
Chemical Structure
2D Structure
2D structure of (6R-trans)-7-Amino-8-oxo-3-(((1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio)methyl)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
CAS: 58909-56-1
CID: 6351062
Formula: C12H13N5O5S2
MW: 371.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight371.4
XLogP3-3.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass371.03581088
Monoisotopic Mass371.03581088
Topological Polar Surface Area196 Ų
Heavy Atom Count24
Formal Charge0
Complexity721
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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