| CAS Number | 1262133-68-5 |
| Catalog Number | AG009F6W(AGN-PC-0WBMS1) |
| Chemical Name | 3’-O-(5’-Deoxy-a-D-ribofuranosyl) Capecitabine |
| IUPAC Name | pentyl N-[1-[(2R,3R,4S,5R)-4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]oxy-3-hydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate |
| InChI | InChI=1S/C20H30FN3O9/c1-4-5-6-7-30-20(29)23-16-11(21)8-24(19(28)22-16)17-14(27)15(10(3)31-17)33-18-13(26)12(25)9(2)32-18/h8-10,12-15,17-18,25-27H,4-7H2,1-3H3,(H,22,23,28,29)/t9-,10-,12-,13-,14-,15-,17-,18-/m1/s1 |
| InChI Key | VTELESLWOUWJLQ-QGGDVEHGSA-N |
| MDL Number | MFCD24386626 |
| Molecular Formula | C20H30FN3O9 |
| Molecular Weight | 475.4653 |
| SMILES | CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H]3O)[C@H]2O |
| UNII | ER87HY9XV0 |
| Synonyms | UNII-ER87HY9XV0,
ER87HY9XV0,
1262133-68-5,
SCHEMBL12302041,
ZINC96030748,
5'-Deoxy-3'-O-(5-deoxy-alpha-D-ribofuranosyl)-5-fluoro-N-((pentyloxy)carbonyl)cytidine,
Cytidine, 5'-deoxy-3'-O-(5-deoxy-alpha-D-ribofuranosyl)-5-fluoro-N-((pentyloxy)carbonyl)-,
(1-(5-Deoxy-3-O-(5-deoxy-alpha-D-ribofuranosyl)-beta-D-ribofuranosyl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl)-carbamic acid pentyl ester,
Capecitabine USP Impurity I,
|
| Complexity | 795 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 8 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 475.197g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 475.47g/mol |
| Monoisotopic Mass | 475.197g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 159A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number