Standard Compound Records

Database Entry: cq_10699

2D-Structure

3D-Structure

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Basic Information

Name:3,5-Diiodothyronine
Synonyms:Diiodothyronine;3,5-Diiodo-D-thyronine;3,5-Diiodo-DL-thyronine;3,5-Diiodo- L-thyronine;3,5-Diiodo-dl-thryronine;3,5-Diiodothyronine;3,5-T2;4-(4-Hydroxyphenoxy) -3,5-diiodophenylalanine;Alanine, (3,5- diiodo-4-(-p-hydroxyphenoxy)phenyl)- ;Alanine, 3-[4- (p-hydroxyphenoxy)- 3,5-diiodophenyl]-, L-;D-Tyrosine, O-(4-hydroxyphenyl)-3,5-diiodo-;Diiodo- L-thyronine;L-3,5-Diiodothyronine;L-Tyrosine, O- (4-hydroxyphenyl)-3,5- diiodo-;Tyrosine, O-(4-hydroxyphenyl) -3,5-diiodo-;3,5-diiodothyronine;2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodo- phenyl]-propanoic acid;3,5-Diiodo-L-thyronine;534-51-0;2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodo-phenyl]propanoic acid;HMDB00582;
Molecular Weight:525.07696
Formula:C15H13I2NO4
CAS:534-51-0
Isomeric SMILES:C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(C(=O)O)N)I
Canonical SMILES:C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(C(=O)O)N)I
InChI:InChI=1/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:0.0487 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.45 [Predicted by ALOGPS]; 1.8 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:700393
PubChem CID:123675
ChemIDplus:000534510
CHEBI:
HMDB:|HMDB00582|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1I149271616N_AN_AN_AN_A
2I159281716N_AN_AN_AN_A
3O191332,312222N_AN_AN_AN_A
4O171129,12020N_AN_AN_AN_A
5O181230,21919N_AN_AN_AN_A
6O1610292120N_AN_AN_AN_A
7N201435,3,41818N_AN_AN_AN_A
8C3352520,34,29,13131356.7N_AN_AN_A
9C2342435,33,11,127737.5N_AN_AN_A
10C4291917,16,351515175.0N_AN_AN_A
11C4271814,32,25111190.6N_AN_AN_A
12C4281815,32,26121190.6N_AN_AN_A
13C4322219,27,281414171.0N_AN_AN_A
14C4312119,23,241010149.5N_AN_AN_A
15C4302018,21,2299151.5N_AN_AN_A
16C4332334,25,2688135.5N_AN_AN_A
17C3251727,33,955137.0N_AN_AN_A
18C3261728,33,1065137.0N_AN_AN_A
19C3231631,21,733119.0N_AN_AN_A
20C3241631,22,843119.0N_AN_AN_A
21C3211530,23,511115.5N_AN_AN_A
22C3221530,24,621115.5N_AN_AN_A
23H1117N_AN_A12.35N_AN_AN_A
24H2218N_AN_A9.83N_AN_AN_A
25H3320N_AN_A8.81N_AN_AN_A
26H4320N_AN_A8.81N_AN_AN_A
27H13835N_AN_A3.88N_AN_AN_A
28H11734N_AN_A2.915N_AN_AN_A
29H12734N_AN_A3.165N_AN_AN_A
30H9625N_AN_A7.45N_AN_AN_A
31H10626N_AN_A7.45N_AN_AN_A
32H7523N_AN_A6.75N_AN_AN_A
33H8524N_AN_A6.75N_AN_AN_A
34H5421N_AN_A6.69N_AN_AN_A
35H6422N_AN_A6.69N_AN_AN_A

Mass Spectra related

C12N14 Mass data:524.893393911
C13N14 Mass data:539.943716478
C12N15 Mass data:525.890428804
C13N15 Mass data:540.940751371

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 6 J6
Isomer:
Salt:
Data Source:hmdb
Similar Structure:|cq_10719|
Comments: