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DBCO-NHCO-PEG12-biotin
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DBCO-NHCO-PEG12-biotin

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Catalog NumberCCR2621391317
CAS2621391-31-7
Structure
SynonymsDibenzocyclooctyne-PEG12-biotin conjugate
IUPAC Name5-[(3aS,4S,6aR)-2-Oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[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]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
Molecular Weight1102.3
Molecular FormulaC55H83N5O16S
Canonical SMILESC1C2C(C(S1)CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCC(=O)N3CC4=CC=CC=C4C#CC5=CC=CC=C53)NC(=O)N2
InChIInChI=1S/C55H83N5O16S/c61-51(12-6-5-11-50-54-48(44-77-50)58-55(64)59-54)57-18-20-66-22-24-68-26-28-70-30-32-72-34-36-74-38-40-76-42-41-75-39-37-73-35-33-71-31-29-69-27-25-67-23-21-65-19-16-52(62)56-17-15-53(63)60-43-47-9-2-1-7-45(47)13-14-46-8-3-4-10-49(46)60/h1-4,7-10,48,50,54H,5-6,11-12,15-44H2,(H,56,62)(H,57,61)(H2,58,59,64)/t48-,50-,54-/m0/s1
InChI KeyGIBHXHXUJIVMNR-VMYZTKCFSA-N
ApplicationSPAAC & SPANC Click Reaction
Complexity1660
Exact Mass1101.55555275
Isomeric SMILESC1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCC(=O)N3CC4=CC=CC=C4C#CC5=CC=CC=C53)NC(=O)N2
Monoisotopic Mass1101.55555275
Topological Polar Surface Area256Ų

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