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Dde biotin-PEG4-DBCO
| Catalog | CCR1807512431 |
| CAS | 1807512-43-1 |
| Synonyms | Dde DBCO-biotin |
| IUPAC Name | 5-[(3aS,4S,6aR)-2-Oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]imino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide |
| Molecular Weight | 872.09 |
| Molecular Formula | C47H61N5O9S |
| Canonical SMILES | CC1(CC(=C(C(=O)C1)C(=NCCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42)CCOCCOCCOCCOCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6)O)C |
| InChI | InChI=1S/C47H61N5O9S/c1-47(2)29-39(53)44(40(54)30-47)36(48-19-17-43(56)52-31-35-11-4-3-9-33(35)15-16-34-10-5-6-12-38(34)52)18-21-58-23-25-60-27-28-61-26-24-59-22-20-49-42(55)14-8-7-13-41-45-37(32-62-41)50-46(57)51-45/h3-6,9-12,37,41,45,53H,7-8,13-14,17-32H2,1-2H3,(H,49,55)(H2,50,51,57)/t37-,41-,45-/m0/s1 |
| InChI Key | MBDLFOMKROBSCE-WALFPXMSSA-N |
| Boiling Point | 1103.9±65.0 °C(Predicted) |
| Density | 1.29±0.1 g/cm3(Predicted) |
| Application | SPAAC & SPANC Click Reaction |
| Complexity | 1660 |
| Exact Mass | 871.41899971 |
| Isomeric SMILES | CC1(CC(=C(C(=O)C1)C(=NCCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42)CCOCCOCCOCCOCCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6)O)C |
| Monoisotopic Mass | 871.41899971 |
| pKa | 13.90±0.40(Predicted) |
| Topological Polar Surface Area | 202Ų |
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