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Ceftriaxone Impurity 7

CAT: 1299-RM-C062433-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C062433-02Size:25 mg
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CAS Number
131257-07-3
Synonyms
Sodium (6R,7R) -7-amino-3- (((6-hydroxy-2-methyl-5-oxo-2,5-dihydro-1,2,4-triazin-3-yl) thio) methyl) -8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular Formula
C12H12N5NaO5S2
Molecular Weight
393.37
Target Alternative Name
Ceftriaxone
Product Name Synonym
Sodium (6R,7R) -7-amino-3- (((6-hydroxy-2-methyl-5-oxo-2,5-dihydro-1,2,4-triazin-3-yl) thio) methyl) -8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Chemical Information

Sodium (6R,7R)-7-amino-3-(((6-hydroxy-2-methyl-5-oxo-2,5-dihydro-1,2,4-triazin-3-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CAS Number131257-07-3
PubChem CID71307592
IUPAC Namesodium (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-carboxylate
Molecular FormulaC12H12N5NaO5S2
Molecular Weight393.4
Topological Polar Surface Area199
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count25
Formal Charge0
Complexity727
SMILES
CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)N)SC2)C(=O)[O-].[Na+]
InChI
InChI=1S/C12H13N5O5S2.Na/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);/q;+1/p-1/t5-,10-;/m1./s1
InChIKey
PJJRLUBHVGIDHN-FURYJHRSSA-M
Chemical Structure
2D Structure
2D structure of Sodium (6R,7R)-7-amino-3-(((6-hydroxy-2-methyl-5-oxo-2,5-dihydro-1,2,4-triazin-3-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CAS: 131257-07-3
CID: 71307592
Formula: C12H12N5NaO5S2
MW: 393.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight393.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass393.01775513
Monoisotopic Mass393.01775513
Topological Polar Surface Area199 Ų
Heavy Atom Count25
Formal Charge0
Complexity727
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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