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Molecule
L-Tyrosine, O-(4-Hydroxy-3,5-Diiodophenyl)-3,5-Diiodo-, Sodium Salt, Hydrate (1:1:?)
CAS: 25416-65-3 · C15H13I4NNaO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 25416-65-3
- Molecular Formula
- C15H13I4NNaO5
- Molecular Mass
- 817.88 g/mol
Identifiers
CAS Registry Number
25416-65-3
SMILES
N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O.O.[Na]
InChI Key
VSGRWOHSMUGJIF-LTCKWSDVSA-N
InChI
InChI=1S/C15H11I4NO4.Na.H2O/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);;1H2/t12-;;/m0../s1
Names and Synonyms
- L-Tyrosine, O-(4-Hydroxy-3,5-Diiodophenyl)-3,5-Diiodo-, Sodium Salt, Hydrate (1:1:?) Synonym
- L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-, sodium salt, hydrate (1:1:?) Synonym
- L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-, monosodium salt, hydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 817.88 g/mol | CAS Common Chemistry |
| 817.8770000000001 g/mol | RDKit | |
| 817.877 g/mol | RDKit | |
| 818.885 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C(N)CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1.O | CAS Common Chemistry |
| InChI | InChI=1S/C15H11I4NO4.Na.H2O/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);;1H2/t12-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VSGRWOHSMUGJIF-LTCKWSDVSA-N | CAS Common Chemistry |
| Name | L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-, sodium salt, hydrate (1:1:?) | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 124.28000000000002 Ų | RDKit |
| 124.28 Ų | RDKit | |
| LogP | 3.351800000000001 | RDKit |
| 3.3518 | RDKit | |
| Molar Refractivity | 134.17380000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 817.6870337960002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 817.88 g/mol. Edit any field — others recompute live.
