1. Primary Information
| English name: | Tofacitinib Citrate |
| CAS No.: | 540737-29-9 |
| Molecular formula: | C22H28N6O8 |
| Molecular weight: | 504.5 g/mol |
| SMILES: | CC1CCN(CC1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O |
| Structural class: | |
| Other identifiers: |
CP 690,550 CP 690550 CP-690,550 CP-690550 CP690550 |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥98% | 560 | -20℃ | in stock | - |
| Kehua Intelligence | 10mg | ≥99% | 192 | -20℃ | in stock | - |
| Kehua Intelligence | 50mg | ≥99% | 320 | -20℃ | in stock | - |
| Kehua Intelligence | 250mg | ≥99% | 576 | -20℃ | in stock | - |
| Kehua Intelligence | 1g | ≥99% | 1024 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 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
4.2 InChI
InChI=1S/C16H20N6O.C6H8O7/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t11-,13+;/m1./s1
4.3 InChIKey
SYIKUFDOYJFGBQ-YLAFAASESA-N
4.4 Canonical SMILES
CC1CCN(CC1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
4.5 Isomeric SMILES
C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
