| CAS Number | 1673534-76-3 |
| Catalog Number | AG01EOJR(AGN-PC-3H46EE) |
| Chemical Name | (2S,3R)-2-(3-((S)-3-Amino-1-(3-((R)-1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl)-3-oxopropyl)ureido)-3-hydroxybutanoic acid |
| IUPAC Name | (2S,3R)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid |
| InChI | InChI=1S/C12H20N6O7/c1-4(20)8(11(22)23)16-12(24)15-6(2-7(14)21)10-17-9(18-25-10)5(13)3-19/h4-6,8,19-20H,2-3,13H2,1H3,(H2,14,21)(H,22,23)(H2,15,16,24)/t4-,5+,6+,8+/m1/s1 |
| InChI Key | HFOBENSCBRZVSP-LKXGYXEUSA-N |
| MDL Number | MFCD30738000 |
| Molecular Formula | C12H20N6O7 |
| Molecular Weight | 360.3232 |
| SMILES | NC(C[C@@H](C1=NC(=NO1)[C@H](CO)N)NC(N[C@H](C(=O)O)[C@@H](C)O)=O)=O |
| Synonyms | PD-1-IN-1,
1673534-76-3,
EX-A1918,
ZINC616580959,
CS-6240,
HY-101093,
(((S)-3-amino-1-(3-((R)-1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl)-3-oxopropyl)carbamoyl)-L-threonine,
|
| Complexity | 493 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 360.139g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 7 |
| Isotope Atom Count | 0 |
| Molecular Weight | 360.327g/mol |
| Monoisotopic Mass | 360.139g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 227A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -6.7 |
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Certificate of Analysis
Lot Number