| CAS Number | 1337482-17-3 |
| Catalog Number | AG00A1HT(AGN-PC-0WNR1R) |
| Chemical Name | L-Alanine, N-[(S)-hydroxyphenoxyphosphinyl]-, 1-methylethyl ester, (P→3'),(P'→5')-diester with (2'R)-2'-deoxy-2'-fluoro-2'-methyluridine |
| IUPAC Name | propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate |
| InChI | InChI=1S/C34H45FN4O13P2/c1-21(2)47-30(41)23(5)37-53(44,50-25-14-10-8-11-15-25)46-20-27-29(34(7,35)32(49-27)39-19-18-28(40)36-33(39)43)52-54(45,51-26-16-12-9-13-17-26)38-24(6)31(42)48-22(3)4/h8-19,21-24,27,29,32H,20H2,1-7H3,(H,37,44)(H,38,45)(H,36,40,43)/t23-,24-,27+,29+,32+,34+,53?,54?/m0/s1 |
| InChI Key | WVORGVRHMQFKTN-ACVYKXDBSA-N |
| MDL Number | MFCD28386697 |
| Molecular Formula | C34H45FN4O13P2 |
| Molecular Weight | 798.6860 |
| SMILES | [P@@](OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@@](C)([C@@H]1O[P@@](N[C@@H](C)C(OC(C)C)=O)(OC1=CC=CC=C1)=O)F)(N[C@@H](C)C(OC(C)C)=O)(OC1=CC=CC=C1)=O |
| Synonyms | Sofosbuvir impurity F,
SCHEMBL12214066,
1337482-17-3,
Sofosbuvir Dimer,
CS-O-11148,
|
| Complexity | 1460 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 6 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 798.24424g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 54 |
| Hydrogen Bond Acceptor Count | 16 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 798.7g/mol |
| Monoisotopic Mass | 798.24424g/mol |
| Rotatable Bond Count | 20 |
| Topological Polar Surface Area | 206Ų |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number