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540729-08-6 molecular structure
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(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-methyl-4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenoxy}oxane-2-carboxylic acid

ChemBase ID: 170135
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:170135 http://www.chembase.cn/molecule-170135.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-(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-(methylamino)-1-phenylpropoxy]phenoxy}oxane-2-carboxylic acid
Synonyms
3-Methyl-4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenyl β-D-Glucopyranosiduronic Acid
4-Hydroxyatomoxetine-O-glucuronide
4'-Hydroxy Atomoxetine β-D-Glucuronide
CAS Number
540729-08-6
PubChem SID
164226045
PubChem CID
29981146

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H802510 external link Add to cart
PubChem 29981146 external link
Data Source Data ID Price
TRC
H802510 external link Add to cart Please log in.
Data Source Data ID
PubChem 29981146 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

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
156-163°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H802510 external link
A metabolite of 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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