Back to Search
Triiodothyronine
CAS: 6893-02-3 | C15H12I3NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6893-02-3
Molecular Formula:
C15H12I3NO4
Molecular Mass:
650.98 g/mol
Names and Synonyms:
Triiodothyronine
L-Tyrosine, O-(4-hydroxy-3-iodophenyl)-3,5-diiodo-
Alanine, 3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-, L-
Thyronine, 3,3′,5-triiodo-, L-
O-(4-Hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosine
T3 (amino acid)
Liothyronine
Tresitope
L-3,3′,5-Triiodothyronine
Triiodothyronine
3,5,3′-Triiodothyronine
Triiodo-L-thyronine
3,3′,5-Triiodothyronine
3,3′,5-Triiodo-L-thyronine
L-Liothyronine
Liothyronin
L-T3
L-Triiodothyronine
T3
T3 (Hormone)
4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenylalanine
NSC 80203
Cyronine
(2S)-2-Azaniumyl-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate
(S)-2-Amino-3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)propanoicacid
Identifiers:
SMILES:
N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChI:
InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
Key Properties
Melting Point
236.5 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 650.98 g/mol | CAS Common Chemistry |
| 650.9760000000001 g/mol | RDKit | |
| 650.790051864 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Triiodothyronine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CC1=CC(I)=C(OC2=CC=C(O)C(I)=C2)C(I)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AUYYCJSJGJYCDS-LBPRGKRZSA-N | CAS Common Chemistry |
| Melting Point | 236.5 °C (decomp) | CAS Common Chemistry |
| Name | Triiodothyronine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.78000000000002 Ų | RDKit |
| LogP | 3.952700000000001 | RDKit |
| Molar Refractivity | 112.08900000000001 | RDKit |
