| CAS Number | 135473-15-3 |
| Catalog Number | AG009XB0(AGN-PC-0PKLV6) |
| Chemical Name | 9H-Purine, 6-chloro-9-(3,5-di-O-benzoyl-2-deoxy-2-fluoro-β-D-arabinofuranosyl)- |
| IUPAC Name | [(2R,3R,4S,5R)-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-fluorooxolan-2-yl]methyl benzoate |
| InChI | InChI=1S/C24H18ClFN4O5/c25-20-18-21(28-12-27-20)30(13-29-18)22-17(26)19(35-24(32)15-9-5-2-6-10-15)16(34-22)11-33-23(31)14-7-3-1-4-8-14/h1-10,12-13,16-17,19,22H,11H2/t16-,17+,19-,22-/m1/s1 |
| InChI Key | UUXIUBHNOYWBNO-ZRAXVTTISA-N |
| MDL Number | MFCD15145215 |
| Molecular Formula | C24H18ClFN4O5 |
| Molecular Weight | 496.8749 |
| SMILES | F[C@@H]1[C@H](n2c3c(nc2)c(Cl)ncn3)O[C@@H]([C@H]1OC(=O)c1ccccc1)COC(=O)c1ccccc1 |
| Synonyms | 135473-15-3,
SCHEMBL9850136,
MFCD15145215,
ZINC44171497,
AKOS027337635,
CS-0039583,
6-Chloro-9-(3',5'-di-o-benzoyl-2'-deoxy-2'-fluoro-b-D-arabinofuranosyl)purine,
6-Chloropurine -9-beta-D-(3',5'-di-O-benzoyl-2'-deoxy-2'-fluoro)arabinoriboside,
UUXIUBHNOYWBNO-ZRAXVTTISA-N,
6-Chloro-9-(3,5-di-O-benzoyl-2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-9H-purine,
((2R,3R,4S,5R)-3-(Benzoyloxy)-5-(6-chloro-9H-purin-9-yl)-4-fluorotetrahydrofuran-2-yl)methyl benzoate,
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| Complexity | 753 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 496.095g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 496.879g/mol |
| Monoisotopic Mass | 496.095g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 105A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.3 |
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Certificate of Analysis
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