| CAS Number | 6046-63-5 |
| Catalog Number | AG00EEFG(AGN-PC-0SW9V3) |
| Chemical Name | 5-Chloro-35di-O-acetyl-2'-deoxyuridine |
| IUPAC Name | [(2R,3S,5R)-3-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate |
| InChI | InChI=1S/C13H15ClN2O7/c1-6(17)21-5-10-9(22-7(2)18)3-11(23-10)16-4-8(14)12(19)15-13(16)20/h4,9-11H,3,5H2,1-2H3,(H,15,19,20)/t9-,10+,11+/m0/s1 |
| InChI Key | VYGRPIVVXOHVEA-HBNTYKKESA-N |
| MDL Number | MFCD12031604 |
| Molecular Formula | C13H15ClN2O7 |
| Molecular Weight | 346.7204 |
| SMILES | CC(=O)O[C@H]1C[C@@H](O[C@@H]1COC(=O)C)n1cc(Cl)c(=O)[nH]c1=O |
| Synonyms | 6046-63-5,
3',5'-Di-O-acetyl-5-chloro-2'-deoxyuridine,
CTK5B1531,
DTXSID10451483,
ZINC65739244,
5-Chloro-35di-O-acetyl-2'-deoxyuridine,
5-Chloro-2'-deoxyuridine 3',5'-Diacetate,
FT-0664623,
2'-Deoxy-3'-O,5'-O-diacetyl-5-chlorouridine,
CID11002516,
5-Chloro-3',5'-di-O-acetyl-2'-deoxyuridine,
3/',5/'-Di-O-acetyl-5-chloro-2/'-deoxyuridine,
[(2R,3S,5R)-3-acetyloxy-5-(5-chloro-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl Acetate,
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| Complexity | 577 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 346.057g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 346.72g/mol |
| Monoisotopic Mass | 346.057g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 111A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.3 |
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Certificate of Analysis
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