| CAS Number | 1238210-10-0 |
| Catalog Number | AG009F3N(AGN-PC-0WBNE7) |
| Chemical Name | Emtricitabine Carboxylic Acid |
| IUPAC Name | (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylic acid |
| InChI | InChI=1S/C8H8FN3O4S/c9-3-1-12(8(15)11-5(3)10)4-2-17-7(16-4)6(13)14/h1,4,7H,2H2,(H,13,14)(H2,10,11,15)/t4-,7+/m0/s1 |
| InChI Key | GQHACZWRCOKKIZ-MHTLYPKNSA-N |
| MDL Number | MFCD29045172 |
| Molecular Formula | C8H8FN3O4S |
| Molecular Weight | 261.2302 |
| SMILES | NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@@H](O2)C(=O)O |
| UNII | 61557K3S8B |
| Synonyms | Emtricitabine Carboxylic Acid,
1238210-10-0,
UNII-61557K3S8B,
61557K3S8B,
A1-01730,
SCHEMBL2266135,
Emtrictiabine impurity A [WHO-IP],
1,3-Oxathiolane-2-carboxylic acid, 5-(4-amino-5-fluoro-2-oxo-1(2H)-pyrimidinyl)-, (2R,5S)-,
Emtricitabine Carboxylic Acid-13C 15N2,
161683-19-8,
|
| Complexity | 439 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 261.022g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 261.227g/mol |
| Monoisotopic Mass | 261.022g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 131A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number