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Molecule
Reverse Triiodothyronine
CAS: 5817-39-0 · C15H12I3NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5817-39-0
- Molecular Formula
- C15H12I3NO4
- Molecular Mass
- 650.98 g/mol
Identifiers
CAS Registry Number
5817-39-0
SMILES
N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
InChI Key
HZCBWYNLGPIQRK-LBPRGKRZSA-N
InChI
InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1
Names and Synonyms
- Reverse Triiodothyronine Common Name
- L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3-iodo- Synonym
- Alanine, 3-[4-(4-hydroxy-3,5-diiodophenoxy)-3-iodophenyl]-, L- Synonym
- O-(4-Hydroxy-3,5-diiodophenyl)-3-iodo-L-tyrosine Synonym
- 3,3′,5′-Triiodo-L-thyronine Synonym
- 3,3′,5′-Triiodothyronine Synonym
- rT3 Synonym
- Reverse T3 Synonym
- Reverse triiodothyronine Synonym
- 3′,5′,3-Triiodothyronine Synonym
- Reverse L-triiodothyronine Synonym
- Isoliothyronine Synonym
- 3,3′,5′-L-Triiodothyronine Synonym
- 3,3′,5′-T3 Synonym
- (2S)-2-Amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3-iodophenyl]propanoic acid Synonym
- (S)-2-Amino-3-(4-(4-hydroxy-3,5-diiodophenoxy)-3-iodophenyl)propanoic acid Synonym
- (S)-2-Amino-3-(4-(4-hydroxy-3,5-diiodophenoxy)-3-iodophenyl)propanoicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 650.98 g/mol | CAS Common Chemistry |
| 650.9760000000001 g/mol | RDKit | |
| 650.976 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Reverse_triiodothyronine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CC1=CC=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HZCBWYNLGPIQRK-LBPRGKRZSA-N | CAS Common Chemistry |
| Melting Point | 206 °C (decomp) | CAS Common Chemistry |
| Name | 3′,5′,3-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 |
| 92.78 Ų | RDKit | |
| LogP | 3.952700000000001 | RDKit |
| 3.9527 | RDKit | |
| Molar Refractivity | 112.08900000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 650.790051864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 650.98 g/mol. Edit any field — others recompute live.
