L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-, sodium salt, hydrate (1:1:?)

C₁₅H₁₂I₄NNaO₅CAS 25416-65-3816.87 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Ether Phenol Primary amine

Properties

Molecular formula: C₁₅H₁₂I₄NNaO₅
Molar mass: 816.87 g/mol
Exact mass: 816.6792 Da
logP: 3.35Crippen estimate
Polar surface area: 124.3 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 5
Stereocentres: Sin SMILES atom order

Identifiers

CAS 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+]

InChIKey

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

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Names and synonyms

1 names

L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-, monosodium salt, hydrate

Work with L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-, sodium salt, hydrate (1:1:?)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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