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Molecule
Liothyronine Sodium
CAS: 55-06-1 · C15H12I3NNaO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55-06-1
- Molecular Formula
- C15H12I3NNaO4
- Molecular Mass
- 673.97 g/mol
Identifiers
CAS Registry Number
55-06-1
SMILES
N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O.[Na]
InChI Key
LXHCVQFUTOUZEQ-YDALLXLXSA-N
InChI
InChI=1S/C15H12I3NO4.Na/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
Names and Synonyms
- Liothyronine Sodium Common Name
- L-Tyrosine, O-(4-hydroxy-3-iodophenyl)-3,5-diiodo-, sodium salt (1:1) Synonym
- Alanine, 3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-, monosodium salt, L- Synonym
- L-Tyrosine, O-(4-hydroxy-3-iodophenyl)-3,5-diiodo-, monosodium salt Synonym
- Cytomel sodium Synonym
- Tertroxin Synonym
- Sodium triiodo-L-thyronine Synonym
- Sodium 3,3′,5-triiodo-L-thyronine Synonym
- Sodium 3,5,3′-triiodothyronine Synonym
- Sodium triiodothyronine Synonym
- Triiodothyronine sodium salt Synonym
- L-Triiodothyronine sodium salt Synonym
- Sodium liothyronine Synonym
- Liothyronin sodium Synonym
- Basoprocin Synonym
- Cynomel Synonym
- Cytomel Synonym
- Ibiothyron Synonym
- 3,3′,5-Triiodo-L-thyronine sodium salt Synonym
- 3,3′,5-Triiodothyronine sodium salt Synonym
- Sodium L-3,3′,5-triiodothyronine Synonym
- T3 Sodium salt Synonym
- Sodium T3 Synonym
- Liothyronine sodium Synonym
- Triothyrone Synonym
- Sodium L-triiodothyronine Synonym
- Liothyroniinde sodium salt Synonym
- Cytomine Synonym
- Cyomel Synonym
- Triostat Synonym
- Cytobin Synonym
- 3,5,3′-Triiodo-L-thyronine monosodium salt Synonym
- 3,3′,5-Triiodo-L-thyronine sodium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 673.97 g/mol | CAS Common Chemistry |
| 673.9660000000001 g/mol | RDKit | |
| 673.966 g/mol | RDKit | |
| 674.974 g/mol | chempirical lib | |
| Canonical SMILES | [Na].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.Na/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=LXHCVQFUTOUZEQ-YDALLXLXSA-N | CAS Common Chemistry |
| Name | Liothyronine sodium | CAS Common Chemistry |
| Heavy Atom Count | 24 | 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 |
| 92.78 Ų | RDKit | |
| LogP | 3.571900000000001 | RDKit |
| 3.5719 | RDKit | |
| Molar Refractivity | 117.84300000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 673.779821144 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 673.97 g/mol. Edit any field — others recompute live.
