1. Primary Information
| English name: | [(E,2S,3R)-3-hydroxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate |
| CAS No.: | 94885-04-8 |
| Molecular formula: | C35H61N6O9P |
| Molecular weight: | 740.9 g/mol |
| SMILES: | CCCCCCCCCCCCCC=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-])O |
| Structural class: | |
| Other identifiers: |
C6-NBD-SM N-(N-(7-nitro-2,1,3-benzoxadiazol-4-yl)-epsilon-aminohexanoyl)sphingosylphosphorylcholine |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 100ug | ≥98% | 4240 | 2-8℃ | in stock | - |
| Kehua Intelligence | 1mg | >99% | 4480 | 2-8℃ | in stock | - |
| Kehua Intelligence | 5mg | >99% | 17680 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(E,2S,3R)-3-hydroxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
4.2 InChI
InChI=1S/C35H61N6O9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-21-32(42)30(28-49-51(46,47)48-27-26-41(2,3)4)37-33(43)22-19-17-20-25-36-29-23-24-31(40(44)45)35-34(29)38-50-39-35/h18,21,23-24,30,32,42H,5-17,19-20,22,25-28H2,1-4H3,(H2-,36,37,39,43,46,47)/b21-18+/t30-,32+/m0/s1
4.3 InChIKey
YDBDYTGWMRUUSN-PERJAUJZSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCC=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-])O
4.5 Isomeric SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-])O
