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Cefditoren-d3

CAT: 0931-TMIJ-0184-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TMIJ-0184-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2747915-67-7
Bioactivity
Cefditoren-d3 is a deuterated compound of Cefditoren. Cefditoren has a CAS number of 104146-53-4. Cefditoren sodium is a cephalosporin antibiotic potentially for the treatment of bacterial infection. The expression levels of Mrp2, Bcrp, Oat2 mRNA were markedly increased, while P-gp and Oct1 mRNA were decreased. In concordance with RT-PCR results, Mrp2 expression level increased by Western blotting.
Smiles
N12[C@@]([H])([C@H](NC(=O)/C(/C3=CSC(N)=N3)=N\OC([2H])([2H])[2H])C1=O)SCC(/C=C\C1SC=NC=1C)=C2C(O)=O
Molecular Formula
C19H15D3N6O5S3
Molecular Weight
509.6
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Cefditoren-d3
CAS Number2747915-67-7
PubChem CID71314602
IUPAC Name(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(trideuteriomethoxyimino)acetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular FormulaC19H18N6O5S3
Molecular Weight509.6
XLogP0.7
Topological Polar Surface Area242
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity928
SMILES
[2H]C([2H])([2H])O/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)/C=C\C4=C(N=CS4)C)C(=O)O
InChI
InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13-,17-/m1/s1/i2D3
InChIKey
KMIPKYQIOVAHOP-IYBINBMQSA-N
Chemical Structure
2D Structure
2D structure of Cefditoren-d3
CAS: 2747915-67-7
CID: 71314602
Formula: C19H18N6O5S3
MW: 509.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight509.6
XLogP30.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Exact Mass509.06891145
Monoisotopic Mass509.06891145
Topological Polar Surface Area242 Ų
Heavy Atom Count33
Formal Charge0
Complexity928
Isotope Atom Count3
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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