| CAS Number | 2245255-66-5 |
| Catalog Number | AG01FHIK(AGN-PC-3H4B0C) |
| Chemical Name | (S)-2-Amino-4-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(3-(dimethylamino)propyl)amino)butanoic acid 2,2,2-trifluoroacetic acid salt |
| IUPAC Name | (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(dimethylamino)propyl]amino]butanoic acid;2,2,2-trifluoroacetic acid |
| InChI | InChI=1S/C19H32N8O5.C2HF3O2/c1-25(2)5-3-6-26(7-4-11(20)19(30)31)8-12-14(28)15(29)18(32-12)27-10-24-13-16(21)22-9-23-17(13)27;3-2(4,5)1(6)7/h9-12,14-15,18,28-29H,3-8,20H2,1-2H3,(H,30,31)(H2,21,22,23);(H,6,7)/t11-,12+,14+,15+,18+;/m0./s1 |
| InChI Key | FZPZIBBKUWOBTJ-CPQMNCBCSA-N |
| MDL Number | MFCD31715435 |
| Molecular Formula | C21H33F3N8O7 |
| Molecular Weight | 566.5313 |
| SMILES | C(C(O)=O)(F)(F)F.O[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=CN3)O[C@H](CN(CC[C@@H](C(O)=O)N)CCCN(C)C)[C@H]1O |
| Synonyms | GSK2807 Trifluoroacetate,
2245255-66-5,
EX-A2734,
HY-104009A,
CS-0046140,
GSK2807Trifluoroacetate,
|
| Complexity | 700 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 566.242g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 39 |
| Hydrogen Bond Acceptor Count | 17 |
| Hydrogen Bond Donor Count | 6 |
| Isotope Atom Count | 0 |
| Molecular Weight | 566.539g/mol |
| Monoisotopic Mass | 566.242g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 226A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number