Tetrazine-biotin

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Catalog	CCR1714123519
CAS	1714123-51-9
IUPAC Name	5-[(3aS,4S,6aR)-2-Oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]pentanamide
Molecular Weight	413.50
Molecular Formula	C19H23N7O2S
Canonical SMILES	C1C2C(C(S1)CCCCC(=O)NCC3=CC=C(C=C3)C4=NN=CN=N4)NC(=O)N2
InChI	InChI=1S/C19H23N7O2S/c27-16(4-2-1-3-15-17-14(10-29-15)23-19(28)24-17)20-9-12-5-7-13(8-6-12)18-25-21-11-22-26-18/h5-8,11,14-15,17H,1-4,9-10H2,(H,20,27)(H2,23,24,28)/t14-,15-,17-/m0/s1
InChI Key	GBJXXSUDJUYIIH-ZOBUZTSGSA-N
Application	IEDDA Click Reaction
Complexity	567
Exact Mass	413.16339418
Isomeric SMILES	C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCC3=CC=C(C=C3)C4=NN=CN=N4)NC(=O)N2
Monoisotopic Mass	413.16339418
Topological Polar Surface Area	147Å²

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