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Deferasirox Acyl-β-D-glucuronide

CAT: 0572-TRC-D228660-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D228660-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1233196-91-2
Synonyms
Deferasirox Acyl-beta-D-glucuronide; β-D-Glucopyranuronic acid, 1-[4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoate]
Hazard Statement
Causes skin irritation.
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O[C@H]1[C@H](OC(=O)c2ccc(cc2)n3nc(nc3c4ccccc4O)c5ccccc5O)O[C@@H]([C@@H](O)[C@@H]1O)C(=O)O
Molecular Formula
C27 H23 N3 O10
Molecular Weight
549.486
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
Additionnal Information
IUPAC name: (2S,3S,4S,5R,6S)-6-[4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Chemical Information

Deferasirox acyl-beta-D-glucuronide
CAS Number1233196-91-2
PubChem CID135565398
IUPAC Name(2S,3S,4S,5R,6S)-6-[4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC27H23N3O10
Molecular Weight549.5
XLogP2.2
Topological Polar Surface Area205
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Heavy Atom Count40
Formal Charge0
Complexity889
SMILES
C1=CC=C(C(=C1)C2=NN(C(=N2)C3=CC=CC=C3O)C4=CC=C(C=C4)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O
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
Chemical Structure
2D Structure
2D structure of Deferasirox acyl-beta-D-glucuronide
CAS: 1233196-91-2
CID: 135565398
Formula: C27H23N3O10
MW: 549.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight549.5
XLogP32.2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Exact Mass549.13834394
Monoisotopic Mass549.13834394
Topological Polar Surface Area205 Ų
Heavy Atom Count40
Formal Charge0
Complexity889
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
GC7251-1mgDeferasirox acyl-β-D-glucuronide
BICL4292-01Deferasirox acyl-beta-D-glucuronide
MD46800-01Deferasirox acyl-b-D-glucuronide
AR-D01351-01Deferasirox Acyl beta-D-Glucuronide
AR-D05889-01Deferasirox Impurity D
AR-D05897-01Deferasirox BP Impurity D (Deferasirox Meta Isomer)
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