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221287-83-8 molecular structure
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sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy}oxane-2-carboxylate

ChemBase ID: 178682
Molecular Formular: C16H14N3NaO10S
Molecular Mass: 463.35123
Monoisotopic Mass: 463.02975894
SMILES and InChIs

SMILES:
c1(ccccc1C(=O)Nc1ncc(s1)[N+](=O)[O-])O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)[O-].[Na+]
Canonical SMILES:
[O-]C(=O)[C@@H]1O[C@@H](Oc2ccccc2C(=O)Nc2ncc(s2)[N+](=O)[O-])[C@H]([C@H]([C@@H]1O)O)O.[Na+]
InChI:
InChI=1S/C16H15N3O10S.Na/c20-9-10(21)12(14(24)25)29-15(11(9)22)28-7-4-2-1-3-6(7)13(23)18-16-17-5-8(30-16)19(26)27;/h1-5,9-12,15,20-22H,(H,24,25)(H,17,18,23);/q;+1/p-1/t9-,10-,11+,12-,15+;/m0./s1
InChIKey:
HJXNHPDNJXKILF-MFUMLHGQSA-M

Cite this record

CBID:178682 http://www.chembase.cn/molecule-178682.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy}oxane-2-carboxylate
IUPAC Traditional name
sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy}oxane-2-carboxylate
Synonyms
2-[[(5-Nitro-2-thiazolyl)amino]carbonyl]phenyl β-D-Glucopyranosiduronic Acid Monosodium Salt
Tizoxanide Glucuronide Sodium Salt
CAS Number
221287-83-8
PubChem SID
164234592
PubChem CID
71752592

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T450115 external link Add to cart
PubChem 71752592 external link
Data Source Data ID Price
TRC
T450115 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752592 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8873897  H Acceptors 11 
H Donor LogD (pH = 5.5) -2.3017216 
LogD (pH = 7.4) -3.2610612  Log P 0.2627947 
Molar Refractivity 107.5876 cm3 Polarizability 37.136887 Å3
Polar Surface Area 207.09 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Ethanol (sparingly) expand Show data source
Methanol expand Show data source
Water (sparingly), expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
>190°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T450115 external link
A metabolite of Nitazoxanide (N490100).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Honma, K., et al.: Chem. Pharm. Bull., 24, 394 (1976)
  • • Dubreuil, L., et al.: Antimicrob. Agents Chemother., 40, 2266 (1976)
  • • Stockis, A., et al.: Int. J. Clin. Pharmacol. Ther., 34, 349 (1976)
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PATENTS

PATENTS

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INTERNET

INTERNET

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