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141056-63-5 molecular structure
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(2S,3S,4S,5R,6S)-6-({[1-(1-benzothiophen-2-yl)ethyl](carbamoyl)amino}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

ChemBase ID: 179578
Molecular Formular: C17H20N2O8S
Molecular Mass: 412.4143
Monoisotopic Mass: 412.09403661
SMILES and InChIs

SMILES:
c1cccc2c1sc(c2)C(C)N(C(=O)N)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O
Canonical SMILES:
OC(=O)[C@@H]1O[C@@H](ON(C(c2cc3c(s2)cccc3)C)C(=O)N)[C@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C17H20N2O8S/c1-7(10-6-8-4-2-3-5-9(8)28-10)19(17(18)25)27-16-13(22)11(20)12(21)14(26-16)15(23)24/h2-7,11-14,16,20-22H,1H3,(H2,18,25)(H,23,24)/t7?,11-,12-,13+,14-,16-/m0/s1
InChIKey:
CYYKQHWQVGZJRJ-UPZRFPAJSA-N

Cite this record

CBID:179578 http://www.chembase.cn/molecule-179578.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4S,5R,6S)-6-({[1-(1-benzothiophen-2-yl)ethyl](carbamoyl)amino}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC Traditional name
(2S,3S,4S,5R,6S)-6-({[1-(1-benzothiophen-2-yl)ethyl](carbamoyl)amino}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms
1-O-[(Aminocarbonyl)(1-benzo[b]thien-2-ylethyl)amino]-β-D-glucopyranuronic Acid
Zileuton β-D-Glucuronide
CAS Number
141056-63-5
PubChem SID
164235488
PubChem CID
71752997

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC Z420010 external link Add to cart
PubChem 71752997 external link
Data Source Data ID Price
TRC
Z420010 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752997 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0297813  H Acceptors
H Donor LogD (pH = 5.5) -1.1904651 
LogD (pH = 7.4) -2.8512988  Log P 0.29044595 
Molar Refractivity 93.9713 cm3 Polarizability 38.64756 Å3
Polar Surface Area 162.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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 - Z420010 external link
A metabolite of Zileuton (Z420000).

REFERENCES

REFERENCES

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  • • Sweeny, D.J., et al.: Metab. Dispos., 20, 328 (1992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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