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136134-23-1 molecular structure
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(2S,3S,4S,5R,6S)-6-{[2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChemBase ID: 169026
Molecular Formular: C19H20F2N6O7
Molecular Mass: 482.3949064
Monoisotopic Mass: 482.13615345
SMILES and InChIs

SMILES:
n1(CC(Cn2ncnc2)(c2ccc(cc2F)F)O[C@@H]2O[C@H]([C@H]([C@@H]([C@@H]2O)O)O)C(=O)O)cncn1
Canonical SMILES:
OC(=O)[C@@H]1O[C@@H](OC(c2ccc(cc2F)F)(Cn2cncn2)Cn2cncn2)[C@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C19H20F2N6O7/c20-10-1-2-11(12(21)3-10)19(4-26-8-22-6-24-26,5-27-9-23-7-25-27)34-18-15(30)13(28)14(29)16(33-18)17(31)32/h1-3,6-9,13-16,18,28-30H,4-5H2,(H,31,32)/t13-,14-,15+,16-,18-/m0/s1
InChIKey:
GJQIGLSHRFZUJD-RPUYLAQPSA-N

Cite this record

CBID:169026 http://www.chembase.cn/molecule-169026.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-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC Traditional name
(2S,3S,4S,5R,6S)-6-{[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms
1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)-1-(1H-1,2,4-triazol-1-ylmethyl)ethyl β-D-Glucopyranosiduronic Acid
Fluconazole Glucuronide
Fluconazole β-D-Glucuronide
CAS Number
136134-23-1
PubChem SID
162263158
PubChem CID
71316779

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F421015 external link Add to cart
PubChem 71316779 external link
Data Source Data ID Price
TRC
F421015 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316779 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.189495  H Acceptors 11 
H Donor LogD (pH = 5.5) -3.3486907 
LogD (pH = 7.4) -4.3636627  Log P -1.3517712 
Molar Refractivity 129.4802 cm3 Polarizability 40.745975 Å3
Polar Surface Area 177.87 Å2 Rotatable Bonds
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 - F421015 external link
Fluconazole β-D-Glucuronide is a metabolite of Fluconazole (F421000).

REFERENCES

REFERENCES

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  • • Brammer, K.W., et al.: Drug Metab. Dispos.,19, 764 (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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