Tofacitinib Citrate

Chemical Information
Tofacitinib citrate is a citrate salt obtained by combining equimolar amounts of tofacitinib and citric acid. Used to treat moderately to severely active Rheumatoid Arthritis. It has a role as an antirheumatic drug and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It contains a tofacitinib.
| CAS Number | 540737-29-9 |
| PubChem CID | 10174505 |
| IUPAC Name | 2-hydroxypropane-1,2,3-tricarboxylic acid;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile |
| Molecular Formula | C22H28N6O8 |
| Molecular Weight | 504.5 |
| Topological Polar Surface Area | 221 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 8 |
| Heavy Atom Count | 36 |
| Formal Charge | 0 |
| Complexity | 716 |
| Property | Value |
|---|---|
| Molecular Weight | 504.5 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 8 |
| Exact Mass | 504.19686187 |
| Monoisotopic Mass | 504.19686187 |
| Topological Polar Surface Area | 221 Ų |
| Heavy Atom Count | 36 |
| Formal Charge | 0 |
| Complexity | 716 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 2 |
| Compound Is Canonicalized | Yes |
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