| CAS Number | 212391-23-6 |
| Catalog Number | AG00C2GE(AGN-PC-0WBMS2) |
| Chemical Name | N-Biotinyl p-aminophenyl arsenic acid |
| IUPAC Name | [4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]arsonous acid |
| InChI | InChI=1S/C16H22AsN3O4S/c21-14(18-11-7-5-10(6-8-11)17(23)24)4-2-1-3-13-15-12(9-25-13)19-16(22)20-15/h5-8,12-13,15,23-24H,1-4,9H2,(H,18,21)(H2,19,20,22)/t12-,13-,15-/m0/s1 |
| InChI Key | KIGNHFTUMFFUSZ-YDHLFZDLSA-N |
| MDL Number | MFCD29472395 |
| Molecular Formula | C16H22AsN3O4S |
| Molecular Weight | 427.3502 |
| SMILES | O=C(NC1=CC=C([As](O)O)C=C1)CCCC[C@H]2C3C(NC(N3)=O)CS2 |
| Synonyms | 212391-23-6,
N-Biotinyl p-Aminophenyl Arsinic Acid,
DTXSID50747150,
FT-0663145,
[4-({5-[(3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)phenyl]arsonous acid,
As-[4-[[5-[(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]phenyl]arsinic Acid,
KIGNHFTUMFFUSZ-YDHLFZDLSA-N,
(4-(5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)phenyl)arsinic acid,
|
| Complexity | 488 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 427.055g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 427.351g/mol |
| Monoisotopic Mass | 427.055g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 136A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number