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210573-52-7 molecular structure
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(2S,3S,4S,5R,6S)-6-{2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChemBase ID: 170914
Molecular Formular: C28H39NO8
Molecular Mass: 517.61116
Monoisotopic Mass: 517.26756721
SMILES and InChIs

SMILES:
c1c(c(cc(c1)CO)[C@H](CCN(C(C)C)C(C)C)c1ccccc1)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)O)O)O)O
Canonical SMILES:
OCc1ccc(c(c1)[C@@H](c1ccccc1)CCN(C(C)C)C(C)C)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI:
InChI=1S/C28H39NO8/c1-16(2)29(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-30)10-11-22(21)36-28-25(33)23(31)24(32)26(37-28)27(34)35/h5-11,14,16-17,20,23-26,28,30-33H,12-13,15H2,1-4H3,(H,34,35)/t20-,23+,24+,25-,26+,28-/m1/s1
InChIKey:
NTDPQHVAFNCNKD-GYQAOLNFSA-N

Cite this record

CBID:170914 http://www.chembase.cn/molecule-170914.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4S,5R,6S)-6-{2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC Traditional name
(2S,3S,4S,5R,6S)-6-{2-[(1R)-3-(diisopropylamino)-1-phenylpropyl]-4-(hydroxymethyl)phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms
2-[(1R)-3-[Bis(1-methylethyl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl β-D-Glucopyranosiduronic Acid
5-Hydroxymethyl Tolterodine β-D-Glucuronide
CAS Number
210573-52-7
PubChem SID
164226824
PubChem CID
71749184

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H948368 external link Add to cart
PubChem 71749184 external link
Data Source Data ID Price
TRC
H948368 external link Add to cart Please log in.
Data Source Data ID
PubChem 71749184 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9734843  H Acceptors
H Donor LogD (pH = 5.5) -0.13517694 
LogD (pH = 7.4) -0.13432537  Log P -0.13422027 
Molar Refractivity 137.7437 cm3 Polarizability 54.494194 Å3
Polar Surface Area 139.92 Å2 Rotatable Bonds 11 
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 - H948368 external link
A metabolite of Tolterodine (T535795).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Lowry, O., et al.: J. Biol. Chem., 193, 265 (1951)
  • • Andersson, K., et al.: Drugs, 35, 477 (1951)
  • • Shimada, T., et al.: J. Pharmacol. Exp. Ther., 270, 414 (1951)
  • • Postlind, H, et al.: Drug Metab. Disp., 26, 289 (1951)
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PATENTS

PATENTS

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INTERNET

INTERNET

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