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PC DBCO-PEG3-biotin
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PC DBCO-PEG3-biotin

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Catalog NumberCCR199
IUPAC Name1-[4-[4-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-Oxo-1,3,3a,4,6,6a-Hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethyl N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamate
Molecular Weight1002.1
Molecular FormulaC50H63N7O13S
Canonical SMILESCC(C1=CC(=C(C=C1[N+](=O)[O-])OCCCC(=O)NCCOCCOCCOCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3)OC)OC(=O)NCCC(=O)N4CC5=CC=CC=C5C#CC6=CC=CC=C64
InChIInChI=1S/C50H63N7O13S/c1-34(70-50(62)53-20-19-47(60)56-32-37-12-4-3-10-35(37)17-18-36-11-5-6-13-40(36)56)38-30-42(65-2)43(31-41(38)57(63)64)69-23-9-16-46(59)52-22-25-67-27-29-68-28-26-66-24-21-51-45(58)15-8-7-14-44-48-39(33-71-44)54-49(61)55-48/h3-6,10-13,30-31,34,39,44,48H,7-9,14-16,19-29,32-33H2,1-2H3,(H,51,58)(H,52,59)(H,53,62)(H2,54,55,61)/t34?,39-,44-,48-/m0/s1
InChI KeyQHTIWGZNJOYQBJ-NFDITWSSSA-N
ApplicationSPAAC & SPANC Click Reaction
Complexity1800
Exact Mass1001.42045626
Isomeric SMILESCC(C1=CC(=C(C=C1[N+](=O)[O-])OCCCC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)OC)OC(=O)NCCC(=O)N4CC5=CC=CC=C5C#CC6=CC=CC=C64
Monoisotopic Mass1001.42045626
Topological Polar Surface Area275Ų

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