| CAS Number | 1431868-11-9 |
| Catalog Number | AG01EQ72(AGN-PC-3H4765) |
| Chemical Name | L-Thyroxine-13C9,15N |
| IUPAC Name | (2S)-2-(15N)azanyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl](1,2,3-13C3)propanoic acid |
| InChI | InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1/i1+1,2+1,3+1,6+1,10+1,11+1,12+1,14+1,15+1,20+1 |
| InChI Key | XUIIKFGFIJCVMT-LPIUGHGLSA-N |
| Molecular Formula | C15H11I4NO4 |
| Molecular Weight | 786.7973 |
| SMILES | OC1=C(I)C=C(O[13C]2=[13C](I)[13CH]=[13C]([13CH2][13C@H]([15NH2])[13C](O)=O)[13CH]=[13C]2I)C=C1I |
| Synonyms | 1431868-11-9,
O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine-carboxy,alpha,beta,1,2,3,4,5,6-13C9-15N,
Thyroxine 13C9 15N,
CS-O-03203,
|
| Complexity | 420 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 786.714g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 10 |
| Molecular Weight | 786.798g/mol |
| Monoisotopic Mass | 786.714g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 92.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number