1. Primary Information
| English name: | Zaurategrast ethyl ester sulfate |
| CAS No.: | 1214261-78-5 |
| Molecular formula: | C28H31BRN4O7S |
| Molecular weight: | 647.5 g/mol |
| SMILES: | CCOC(=O)C(CC1=CC=C(C=C1)NC2=NC=CC3=C2C=NC=C3)NC4=C(C(=O)C45CCCCC5)Br.OS(=O)(=O)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 100mg | 98% | 16640 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
Coming soon
4. International Nomenclature & Identifiers
4.1 IUPAC Name
ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate;sulfuric acid
4.2 InChI
InChI=1S/C28H29BrN4O3.H2O4S/c1-2-36-27(35)22(33-24-23(29)25(34)28(24)12-4-3-5-13-28)16-18-6-8-20(9-7-18)32-26-21-17-30-14-10-19(21)11-15-31-26;1-5(2,3)4/h6-11,14-15,17,22,33H,2-5,12-13,16H2,1H3,(H,31,32);(H2,1,2,3,4)/t22-;/m0./s1
4.3 InChIKey
YAMQWVIKICWIKQ-FTBISJDPSA-N
4.4 Canonical SMILES
CCOC(=O)C(CC1=CC=C(C=C1)NC2=NC=CC3=C2C=NC=C3)NC4=C(C(=O)C45CCCCC5)Br.OS(=O)(=O)O
4.5 Isomeric SMILES
CCOC(=O)[C@H](CC1=CC=C(C=C1)NC2=NC=CC3=C2C=NC=C3)NC4=C(C(=O)C45CCCCC5)Br.OS(=O)(=O)O
4.6 SDF file
Coming soon
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
Coming soon
5.4 Infrared spectroscopy (IR)
Coming soon
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
Coming soon
-- No 3D model data available --
