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Desfuroyl ceftiofur

CAT: 0926-FD21196-01Size: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0926-FD21196-01Size:0.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
120882-22-6
Synonyms
(6R,7R) -7-[[ (2Z) - (2-Amino-4-thiazolyl) (methoxyimino) acetyl]amino]-3- (mercaptomethyl) -8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-car boxylic acid; DFC; Defuroylceftiofur
MDL Number
MFCD00877095
Smiles
CO/N=C (/C1=CSC (=N1) N) \C (=O) N[C@H]2[C@@H]3N (C2=O) C (=C (CS3) CS) C (=O) O
Molecular Formula
C14H15N5O5S3
Molecular Weight
429.5 g/mol
Shipping Conditions
Cool Pack
Controlled
No

Chemical Information

Desfuroylceftiofur

metabolite of ceftiofur; structure given in first source

CAS Number120882-22-6
PubChem CID9576866
IUPAC Name(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(sulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular FormulaC14H15N5O5S3
Molecular Weight429.5
XLogP-1
Topological Polar Surface Area202
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity730
SMILES
CO/N=C(\C1=CSC(=N1)N)/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CS)C(=O)O
InChI
InChI=1S/C14H15N5O5S3/c1-24-18-7(6-4-27-14(15)16-6)10(20)17-8-11(21)19-9(13(22)23)5(2-25)3-26-12(8)19/h4,8,12,25H,2-3H2,1H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7+/t8-,12-/m1/s1
InChIKey
OITCOWCNESRWSM-RWFJUVPESA-N
Chemical Structure
2D Structure
2D structure of Desfuroylceftiofur
CAS: 120882-22-6
CID: 9576866
Formula: C14H15N5O5S3
MW: 429.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight429.5
XLogP3-1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass429.02353212
Monoisotopic Mass429.02353212
Topological Polar Surface Area202 Ų
Heavy Atom Count27
Formal Charge0
Complexity730
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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