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164226046 molecular structure
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(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-methyl-4-[(1R)-3-[(2H3)methylamino]-1-phenylpropoxy]phenoxy}oxane-2-carboxylic acid

ChemBase ID: 170136
Molecular Formular: C23H29NO8
Molecular Mass: 447.47826
Monoisotopic Mass: 447.18931689
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1C(=O)O)Oc1cc(c(cc1)O[C@H](CCNC)c1ccccc1)C)O)O)O
Canonical SMILES:
CNCC[C@H](c1ccccc1)Oc1ccc(cc1C)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI:
InChI=1S/C23H29NO8/c1-13-12-15(30-23-20(27)18(25)19(26)21(32-23)22(28)29)8-9-16(13)31-17(10-11-24-2)14-6-4-3-5-7-14/h3-9,12,17-21,23-27H,10-11H2,1-2H3,(H,28,29)/t17-,18+,19+,20-,21+,23-/m1/s1
InChIKey:
DJWNPJFKTPNTAE-AJYYVVFWSA-N

Cite this record

CBID:170136 http://www.chembase.cn/molecule-170136.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-methyl-4-[(1R)-3-[(2H3)methylamino]-1-phenylpropoxy]phenoxy}oxane-2-carboxylic acid
IUPAC Traditional name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-methyl-4-[(1R)-3-[(2H3)methylamino]-1-phenylpropoxy]phenoxy}oxane-2-carboxylic acid
Synonyms
3-Methyl-4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenyl β-D-Glucopyranosiduronic Acid-d3
4-Hydroxyatomoxetine-O-glucuronide-d3
4'-Hydroxy Atomoxetine β-D-Glucuronide-d3
PubChem SID
164226046
PubChem CID
71748823

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H802512 external link Add to cart
PubChem 71748823 external link
Data Source Data ID Price
TRC
H802512 external link Add to cart Please log in.
Data Source Data ID
PubChem 71748823 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8910086  H Acceptors
H Donor LogD (pH = 5.5) -0.9149456 
LogD (pH = 7.4) -0.9156205  Log P -0.9143829 
Molar Refractivity 113.4277 cm3 Polarizability 45.383884 Å3
Polar Surface Area 137.71 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 - H802512 external link
A metabolite of labelled Atomoxetine (A791400).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Wong, D., et al.: J. Pharmacol. Exp. Ther., 222, 61 (1982)
  • • Steiner, E., et al.: Clin. Pharmacol. Ther., 44, 431 (1982)
  • • Gehlert, D., et al.: Neurosci. Lett., 157, 203 (1982)
  • • Kuczenski, R., et al.: J. Neurochem., 68, 2032 (1982)
  • • Sauer, J., et al.: Drug
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PATENTS

PATENTS

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INTERNET

INTERNET

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