1. Primary Information
| English name: | Tofogliflozin hydrate |
| CAS No.: | 1201913-82-7 |
| Molecular formula: | C22H28O7 |
| Molecular weight: | 404.5 g/mol |
| SMILES: | CCC1=CC=C(C=C1)CC2=CC3=C(COC34C(C(C(C(O4)CO)O)O)O)C=C2.O |
| Structural class: | |
| Other identifiers: |
6-((4-ethylphenyl)methyl)-3',4',5',6'-tetrahydro-6'-(hydroxymethyl)spiro(isobenzofuran-1(3H),2'-(2H)pyran)-3',4',5'-triol Apleway CSG452 Deberza tofogliflozin |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | 98% | 544 | -20℃ | in stock | - |
| Kehua Intelligence | 10mg | 98% | 800 | -20℃ | in stock | - |
| Kehua Intelligence | 25mg | 98% | 1600 | -20℃ | in stock | - |
| Kehua Intelligence | 50mg | 98% | 2560 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol;hydrate
4.2 InChI
InChI=1S/C22H26O6.H2O/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22;/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3;1H2/t18-,19-,20+,21-,22+;/m1./s1
4.3 InChIKey
ZXOCGDDVNPDRIW-NHFZGCSJSA-N
4.4 Canonical SMILES
CCC1=CC=C(C=C1)CC2=CC3=C(COC34C(C(C(C(O4)CO)O)O)O)C=C2.O
4.5 Isomeric SMILES
CCC1=CC=C(C=C1)CC2=CC3=C(CO[C@@]34[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C2.O
