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7-TACA

CAT: 0013-GTR19153779-03Size: 1 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19153779-03Size:1 g
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Description
Impurity D of Cefoperazone
CAS Number
37539-03-0
Purity
>98%
Smiles
N1NN=C (SCC2CS[C@H]3[C@H] (C (=O) N3C=2C (=O) O) N) C=1
Molecular Formula
C10H11N5O3S2
Molecular Weight
313.36
Notes
For research use only.

Chemical Information

(6R-trans)-7-Amino-8-oxo-3-((1H-1,2,3-triazol-4-ylthio)methyl)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
CAS Number37539-03-0
PubChem CID6400459
IUPAC Name(6R,7R)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular FormulaC10H11N5O3S2
Molecular Weight313.4
XLogP-3.5
Topological Polar Surface Area176
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count20
Formal Charge0
Complexity486
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)CSC3=NNN=C3
InChI
InChI=1S/C10H11N5O3S2/c11-6-8(16)15-7(10(17)18)4(3-20-9(6)15)2-19-5-1-12-14-13-5/h1,6,9H,2-3,11H2,(H,17,18)(H,12,13,14)/t6-,9-/m1/s1
InChIKey
MLOZJRLUNNFSGD-HZGVNTEJSA-N
Chemical Structure
2D Structure
2D structure of (6R-trans)-7-Amino-8-oxo-3-((1H-1,2,3-triazol-4-ylthio)methyl)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
CAS: 37539-03-0
CID: 6400459
Formula: C10H11N5O3S2
MW: 313.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight313.4
XLogP3-3.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass313.03033158
Monoisotopic Mass313.03033158
Topological Polar Surface Area176 Ų
Heavy Atom Count20
Formal Charge0
Complexity486
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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