| CAS Number | 1190308-01-0 |
| Catalog Number | AG008TJ5(AGN-PC-0WH5E9) |
| Chemical Name | PSI-7976 |
| IUPAC Name | propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate |
| InChI | InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36+/m0/s1 |
| InChI Key | TTZHDVOVKQGIBA-YBSJRAAASA-N |
| MDL Number | MFCD18782704 |
| Molecular Formula | C22H29FN3O9P |
| Molecular Weight | 529.4525 |
| SMILES | [P@](OC[C@H]1O[C@@H](N2C(=O)NC(=O)C=C2)[C@@](C)([C@@H]1O)F)(N[C@@H](C)C(OC(C)C)=O)(OC1=CC=CC=C1)=O |
| UNII | V14CN8M621 |
| Synonyms | PSI-7976,
UNII-V14CN8M621,
V14CN8M621,
1190308-01-0,
SCHEMBL2535737,
CHEMBL1259058,
isopropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyl-tetrahydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate,
HY-15005A,
ZINC64526913,
CS-2405,
L-Alanine, N-((p(R),2'R)-2'-deoxy-2'-fluoro-2'-methyl-p-phenyl-5'-uridylyl)-, 1-methylethyl ester,
TTZHDVOVKQGIBA-YBSJRAAASA-N,
|
| Complexity | 913 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 6 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 529.163g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 36 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 529.458g/mol |
| Monoisotopic Mass | 529.163g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 153A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number