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1233196-91-2 molecular structure
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(2S,3S,4S,5R,6S)-6-{4-[bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoyloxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChemBase ID: 165556
Molecular Formular: C27H23N3O10
Molecular Mass: 549.48562
Monoisotopic Mass: 549.13834395
SMILES and InChIs

SMILES:
n1n(c(nc1c1c(cccc1)O)c1ccccc1O)c1ccc(cc1)C(=O)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)O)O)O)O
Canonical SMILES:
O[C@@H]1[C@H](O)[C@@H](O[C@H]([C@H]1O)C(=O)O)OC(=O)c1ccc(cc1)n1nc(nc1c1ccccc1O)c1ccccc1O
InChI:
InChI=1S/C27H23N3O10/c31-17-7-3-1-5-15(17)23-28-24(16-6-2-4-8-18(16)32)30(29-23)14-11-9-13(10-12-14)26(38)40-27-21(35)19(33)20(34)22(39-27)25(36)37/h1-12,19-22,27,31-35H,(H,36,37)/t19-,20-,21+,22-,27-/m0/s1
InChIKey:
YSCGZJLIVXVFPM-AWZWVWSRSA-N

Cite this record

CBID:165556 http://www.chembase.cn/molecule-165556.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4S,5R,6S)-6-{4-[bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoyloxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC Traditional name
(2S,3S,4S,5R,6S)-6-{4-[bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoyloxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms
4-[3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic Acid β-D-Glucuronide
Deferasirox Glucuronide
1-[4-[3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoate] β-D-Glucopyranuronic Acid
Deferasirox Acyl-β-D-glucuronide
CAS Number
1233196-91-2
PubChem SID
162259689
PubChem CID
71315265

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D228660 external link Add to cart
PubChem 71315265 external link
Data Source Data ID Price
TRC
D228660 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315265 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2076414  H Acceptors 11 
H Donor LogD (pH = 5.5) 0.7675724 
LogD (pH = 7.4) -0.49340454  Log P 3.041743 
Molar Refractivity 157.6231 cm3 Polarizability 54.342094 Å3
Polar Surface Area 204.69 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 - D228660 external link
A metabolite of Deferasirox.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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