| CAS Number | 104557-24-6 |
| Catalog Number | AG008X6S(AGN-PC-0OTINV) |
| Chemical Name | Desacetyl Cefapirin (sodium salt) |
| IUPAC Name | sodium;(6R,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate |
| InChI | InChI=1S/C15H15N3O5S2.Na/c19-5-8-6-25-14-11(13(21)18(14)12(8)15(22)23)17-10(20)7-24-9-1-3-16-4-2-9;/h1-4,11,14,19H,5-7H2,(H,17,20)(H,22,23);/q;+1/p-1/t11-,14-;/m1./s1 |
| InChI Key | XYXWZYPKYXORJY-GBWFEORMSA-M |
| MDL Number | MFCD31562240 |
| Molecular Formula | C15H14N3NaO5S2 |
| Molecular Weight | 403.4085 |
| SMILES | O=C1[C@@H](NC(CSC2=CC=NC=C2)=O)[C@]3([H])N1C(C([O-])=O)=C(CO)CS3.[Na+] |
| Synonyms | Desacetyl Cephapirin Sodium Salt,
104557-24-6,
Deacetylcephapirin Sodium Salt,
DTXSID50747519,
FT-0665965,
(6R,7R)-3-(Hydroxymethyl)-8-oxo-7-[[2-(4-pyridinylthio)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid Sodium Salt,
(6R-trans)-3-(Hydroxymethyl)-8-oxo-7-[[(4-pyridinylthio)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid Sodium Salt,
Sodium (6R,7R)-3-(hydroxymethyl)-8-oxo-7-{2-[(pyridin-4-yl)sulfanyl]acetamido}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate,
|
| Complexity | 612 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 403.027g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 403.403g/mol |
| Monoisotopic Mass | 403.027g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 173A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number