| CAS Number | 1321546-70-6 |
| Catalog Number | AG009CFZ |
| Chemical Name | (S)-(-)-5-Fluorowillardiine (hydrochloride) |
| IUPAC Name | (2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid;hydrochloride |
| InChI | InChI=1S/C7H8FN3O4.ClH/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12;/h1,4H,2,9H2,(H,13,14)(H,10,12,15);1H/t4-;/m0./s1 |
| InChI Key | TXWOAFHJFQTAEW-WCCKRBBISA-N |
| MDL Number | MFCD00909426 |
| Molecular Formula | C7H9ClFN3O4 |
| Molecular Weight | 253.6155 |
| SMILES | N1C(=O)N(C[C@H](N)C(=O)O)C=C(F)C1=O.[H]Cl |
| Synonyms | (S)-(-)-5-Fluorowillardiine (hydrochloride),
1321546-70-6,
HY-16713A,
AKOS030526407,
CS-3639,
(5S)-Fluorowillardiine hydrochloride;(S)-5-Fluorowillardiine hydrochloride,
(S)-(-)-5-Fluorowillardiine hydrochloride,
|
| Complexity | 354 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 253.027g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 253.614g/mol |
| Monoisotopic Mass | 253.027g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 113A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number