1. Primary Information
| English name: | (2S)-2-[[3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid |
| CAS No.: | 1210945-69-9 |
| Molecular formula: | C19H20F3N7O7S3 |
| Molecular weight: | 611.6 g/mol |
| SMILES: | C1=CC2=NSN=C2C(=C1)S(=O)(=O)NC3=C(SC=C3)C(=O)NC(CCCN=C(N)N)C(=O)O.C(=O)(C(F)(F)F)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | 98% | 800 | -20℃ | in stock | - |
| Kehua Intelligence | 10mg | 98% | 1280 | -20℃ | in stock | - |
| Kehua Intelligence | 25mg | 98% | 2560 | -20℃ | in stock | - |
| Kehua Intelligence | 100mg | 98% | 7680 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2-[[3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid
4.2 InChI
InChI=1S/C17H19N7O5S3.C2HF3O2/c18-17(19)20-7-2-4-11(16(26)27)21-15(25)14-10(6-8-30-14)24-32(28,29)12-5-1-3-9-13(12)23-31-22-9;3-2(4,5)1(6)7/h1,3,5-6,8,11,24H,2,4,7H2,(H,21,25)(H,26,27)(H4,18,19,20);(H,6,7)/t11-;/m0./s1
4.3 InChIKey
ZYQBITUOSRZDTG-MERQFXBCSA-N
4.4 Canonical SMILES
C1=CC2=NSN=C2C(=C1)S(=O)(=O)NC3=C(SC=C3)C(=O)NC(CCCN=C(N)N)C(=O)O.C(=O)(C(F)(F)F)O
4.5 Isomeric SMILES
C1=CC2=NSN=C2C(=C1)S(=O)(=O)NC3=C(SC=C3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.C(=O)(C(F)(F)F)O
