| CAS Number | 150152-65-1 |
| Catalog Number | AG019EID(AGN-PC-0Q4AGU) |
| Chemical Name | BDP TR NHS ester |
| IUPAC Name | (2,5-dioxopyrrolidin-1-yl) 2-[4-(2,2-difluoro-12-thiophen-2-yl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-5,7,9,11-tetraen-4-yl)phenoxy]acetate |
| InChI | InChI=1S/C25H19BF2N3O5S/c27-26(28)29-17(14-18-6-10-21(30(18)26)22-2-1-13-37-22)5-9-20(29)16-3-7-19(8-4-16)35-15-25(34)36-31-23(32)11-12-24(31)33/h1-10,13-14,20H,11-12,15H2/q-1 |
| InChI Key | YLKQVMLXXGHSIQ-UHFFFAOYSA-N |
| MDL Number | MFCD31580120 |
| Molecular Formula | C25H21BF2N3O5S |
| Molecular Weight | 524.3241 |
| SMILES | O=C(ON1C(=O)CCC1=O)COc1ccc(cc1)C1=[N-]2C(=C[CH]1)C=C1N([B+3]2([F-])[F-])C(CC1)c1cccs1 |
| Synonyms | 150152-65-1,
BDP TR NHS ester,
|
| Complexity | 1000 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 522.110653g/mol |
| Formal Charge | -1 |
| Heavy Atom Count | 37 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 522.3g/mol |
| Monoisotopic Mass | 522.110653g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 109Ų |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
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