| CAS Number | 1044741-01-6 |
| Catalog Number | AG01CCPT(AGN-PC-0WH4JK) |
| Chemical Name | Vildagliptin-13C5,15N |
| IUPAC Name | (2S)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl](2,3,4,5-13C4,115N)azolidine-2-carbonitrile |
| InChI | InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1/i1+1,2+1,3+1,9+1,14+1,20+1 |
| InChI Key | SYOKIDBDQMKNDQ-AXHOPKHVSA-N |
| MDL Number | MFCD20258816 |
| Molecular Formula | C17H25N3O2 |
| Molecular Weight | 309.3560 |
| SMILES | N(C12CC3CC(CC(C3)C1)(O)C2)CC([15N]1[13CH2][13CH2][13CH2][13C@H]1[13C]#N)=O |
| Synonyms | DTXSID20678669,
1044741-01-6,
(2S)-1-[N-(3-Hydroxytricyclo[3.3.1.1~3,7~]decan-1-yl)glycyl](~13~C_4_,~15~N)pyrrolidine-2-(~13~C)carbonitrile,
SYOKIDBDQMKNDQ-AXHOPKHVSA-N,
|
| Complexity | 523 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 309.208g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 6 |
| Molecular Weight | 309.361g/mol |
| Monoisotopic Mass | 309.208g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 76.4A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number