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(2S,3S,4S,5R,6S)-6-{2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyloxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
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ChemBase ID:
168873
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Molecular Formular:
C22H24N2O9S
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Molecular Mass:
492.49896
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Monoisotopic Mass:
492.12025136
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SMILES and InChIs
SMILES:
c1(c(cc(cc1)c1sc(c(n1)C)C(=O)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O)C#N)OCC(C)C
Canonical SMILES:
N#Cc1cc(ccc1OCC(C)C)c1nc(c(s1)C(=O)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)C
InChI:
InChI=1S/C22H24N2O9S/c1-9(2)8-31-13-5-4-11(6-12(13)7-23)19-24-10(3)18(34-19)21(30)33-22-16(27)14(25)15(26)17(32-22)20(28)29/h4-6,9,14-17,22,25-27H,8H2,1-3H3,(H,28,29)/t14-,15-,16+,17-,22-/m0/s1
InChIKey:
ZRXRMGPMLDOOKN-FVMGUFKOSA-N
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Cite this record
CBID:168873 http://www.chembase.cn/molecule-168873.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,3S,4S,5R,6S)-6-{2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyloxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
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IUPAC Traditional name
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(2S,3S,4S,5R,6S)-6-{2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyloxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
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Synonyms
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2-[3-Cyano-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylate β-D-Glucopyranuronic Acid
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2-(3-Cyano-4-isobutyloxyphenyl)-4-methyl-5-thiazolecarboxylate β-D-Glucopyranuronic Acid
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Febuxostat Acyl-β-D-glucuronide
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.5654547
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H Acceptors
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10
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H Donor
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4
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LogD (pH = 5.5)
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-0.15601844
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LogD (pH = 7.4)
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-1.5818214
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Log P
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1.7731359
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Molar Refractivity
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126.2274 cm3
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Polarizability
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46.2474 Å3
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Polar Surface Area
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179.43 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Grabowski, B., et al.: J. Clin. Pharmacol., 51, 189 (2011)
- • Osada, Y., et al.: Eur. J. Pharmacol., 241, 183 (2011)
- • Okamoto, K., et al.: J. Biol. Chem., 278, 1848 (2011)
- • Mayer, M.D., et al.: Am. J. Therap., 12, 22 (2011)
- • Tomlinson, B., et al.: Curr. Opi
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PATENTS
PATENTS
PubChem Patent
Google Patent