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910907-23-2 molecular structure
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(2S,3S,4S,5R,6S)-6-{[(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChemBase ID: 179150
Molecular Formular: C21H20I3NO10
Molecular Mass: 827.09761
Monoisotopic Mass: 826.82213985
SMILES and InChIs

SMILES:
c1(c(cc(cc1)Oc1c(cc(cc1I)C[C@H](N)C(=O)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O)I)I)O
Canonical SMILES:
O=C([C@H](Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O)N)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI:
InChI=1S/C21H20I3NO10/c22-9-6-8(1-2-13(9)26)33-17-10(23)3-7(4-11(17)24)5-12(25)20(32)35-21-16(29)14(27)15(28)18(34-21)19(30)31/h1-4,6,12,14-16,18,21,26-29H,5,25H2,(H,30,31)/t12-,14-,15-,16+,18-,21-/m0/s1
InChIKey:
LQMBVWCQWFEPFK-DKBYMCRTSA-N

Cite this record

CBID:179150 http://www.chembase.cn/molecule-179150.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4S,5R,6S)-6-{[(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC Traditional name
(2S,3S,4S,5R,6S)-6-{[(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms
Liothyronine Acyl Glucuronide
T3 Acyl Glucuronide
O-(4-Hydroxy-3-iodophenyl)-3,5-diiodo- L-Tyrosine 1-ester with β-D-Glucopyranuronic Acid
Triiodothyronine Acyl Glucuronide
Glucuronic Acid 1-Ester with 3-[4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl]alanine
3,3',5-Triiodo-L-thyronine Acyl β-D-Glucuronide
CAS Number
910907-23-2
PubChem SID
164235060
PubChem CID
71752794

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T795390 external link Add to cart
PubChem 71752794 external link
Data Source Data ID Price
TRC
T795390 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752794 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9230678  H Acceptors
H Donor LogD (pH = 5.5) 0.8424885 
LogD (pH = 7.4) 0.30464607  Log P 0.8505227 
Molar Refractivity 145.7241 cm3 Polarizability 58.9188 Å3
Polar Surface Area 189.0 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T795390 external link
3,3’,5-Triiodo-L-thyronine Acyl β-D-Glucuronide is the acyl glucuronidated metabolite of 3,3’,5-Triiodo-L-thyronine (T795380).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Tong, Z. et al.: Drug Metab. Dispos., 35, 2203 (2007)
  • • Beraud, T. et al.: Acta Endocrinol., 35, 324 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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