| CAS Number | 671235-41-9 |
| Catalog Number | AG00FDNK(AGN-PC-0WH2WH) |
| Chemical Name | N-Formyl thyroxine |
| IUPAC Name | (2S)-2-formamido-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid |
| InChI | InChI=1S/C16H11I4NO5/c17-9-4-8(5-10(18)14(9)23)26-15-11(19)1-7(2-12(15)20)3-13(16(24)25)21-6-22/h1-2,4-6,13,23H,3H2,(H,21,22)(H,24,25)/t13-/m0/s1 |
| InChI Key | DNRNTTVIRGKKSQ-ZDUSSCGKSA-N |
| MDL Number | MFCD24386429 |
| Molecular Formula | C16H11I4NO5 |
| Molecular Weight | 804.8801 |
| SMILES | OC(=O)[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)NC=O |
| UNII | 4JQ6559BER |
| Synonyms | N-Formyl Thyroxine,
671235-41-9,
UNII-4JQ6559BER,
4JQ6559BER,
N-Formyl-O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine,
N-Formyl-T4,
Thyroxine, N-formyl-,
Levothyroxine sodium impurity, N-formyl-t4- [USP],
DTXSID30217422,
L-Tyrosine, N-formyl-O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-,
ZINC94303305,
FT-0668858,
|
| Complexity | 475 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 804.682g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 804.884g/mol |
| Monoisotopic Mass | 804.682g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 95.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number