1. Primary Information
| English name: | Entecavir hydrate |
| CAS No.: | 209216-23-9 |
| Molecular formula: | C12H17N5O4 |
| Molecular weight: | 295.29 g/mol |
| SMILES: | C=C1C(CC(C1CO)O)N2C=NC3=C2N=C(NC3=O)N.O |
| Structural class: | |
| Other identifiers: |
6H-purin-6-one, 2-amino-1,9-dihydro-9-((1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)- 9-((1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)guanine monohydrate anhydrous entecavir Baraclude BMS 200475 |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 100mg | HPLC≥99% | 320 | -20℃ | in stock | - |
| Kehua Intelligence | 100mg | 99% | 108 | -20℃ | in stock | - |
| Kehua Intelligence | 250mg | 99% | 156 | -20℃ | in stock | - |
| Kehua Intelligence | 1g | 99% | 576 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
4.2 InChI
InChI=1S/C12H15N5O3.H2O/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20;/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20);1H2/t6-,7-,8-;/m0./s1
4.3 InChIKey
YXPVEXCTPGULBZ-WQYNNSOESA-N
4.4 Canonical SMILES
C=C1C(CC(C1CO)O)N2C=NC3=C2N=C(NC3=O)N.O
4.5 Isomeric SMILES
C=C1[C@H](C[C@@H]([C@H]1CO)O)N2C=NC3=C2N=C(NC3=O)N.O
