| CAS Number | 1255942-07-4 |
| Catalog Number | AG009ZX6(AGN-PC-0WGF09) |
| Chemical Name | DBCO-PEG4-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]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide |
| InChI | InChI=1S/C39H51N5O8S/c45-35(12-6-5-11-34-38-32(28-53-34)42-39(48)43-38)41-18-20-50-22-24-52-26-25-51-23-21-49-19-16-36(46)40-17-15-37(47)44-27-31-9-2-1-7-29(31)13-14-30-8-3-4-10-33(30)44/h1-4,7-10,32,34,38H,5-6,11-12,15-28H2,(H,40,46)(H,41,45)(H2,42,43,48)/t32-,34-,38-/m0/s1 |
| InChI Key | LNHSQAOQVNHUGL-QRBHCBQLSA-N |
| MDL Number | MFCD22572661 |
| Molecular Formula | C39H51N5O8S |
| Molecular Weight | 749.9159 |
| SMILES | c1ccc2c(c1)CN(c3ccccc3C#C2)C(=O)CCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5 |
| Synonyms | DBCO-PEG4-Biotin,
ADIBO-NH-PEG2-Biotin,
1255942-07-4,
DBCO-NH-PEG4-Biotin,
DBCO-PEG(4)-Biotin,
MFCD22572661,
ZINC150365682,
BP-22295,
Dibenzocyclooctyne-PEG4-biotin conjugate, for Copper-free Click Chemistry,
|
| Complexity | 1240 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 749.346g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 53 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 749.924g/mol |
| Monoisotopic Mass | 749.346g/mol |
| Rotatable Bond Count | 23 |
| Topological Polar Surface Area | 182A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number