| CAS Number | 2101505-58-0 |
| Catalog Number | AG01EQ80(AGN-PC-3H476G) |
| Chemical Name | Cefazolin-13C2,15N |
| IUPAC Name | (6R,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-((115N)tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| InChI | InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1/i2+1,8+1,21+1 |
| InChI Key | MLYYVTUWGNIJIB-ZDZFQHAJSA-N |
| Molecular Formula | C14H14N8O4S3 |
| Molecular Weight | 457.4859 |
| SMILES | O=[13C]([13CH2][15N]1N=NN=C1)N[C@H](C2=O)[C@]3([H])N2C(C(O)=O)=C(CSC4=NN=C(C)S4)CS3 |
| Synonyms | (6R,7R)-7-(2-(1H-tetrazol-1-yl-1-15N)acetamido-13C2-13C2)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,
2101505-58-0,
|
| Complexity | 740 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 457.034g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 3 |
| Molecular Weight | 457.476g/mol |
| Monoisotopic Mass | 457.034g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 235A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.4 |
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Certificate of Analysis
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