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1'-Hydroxy Midazolam-β-D-glucuronide

CAT: 0804-HY-148002Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-148002Size:1 mg
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Description
1'-Hydroxy Midazolam-β-D-glucuronide is a β-D-glucuronide that acts as a drug metabolite, human urine metabolite, and human serum metabolite[1].
CAS Number
81256-81-7
UNSPSC
12352005
Target
Drug Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/1-hydroxy-midazolam-β-d-glucuronide.html
Solubility
10 mM in DMSO
Smiles
OC([C@H]([C@H]([C@@H]([C@H]1O)O)O)O[C@H]1OCC2=NC=C3CN=C(C4=C(C=CC=C4)F)C5=CC(Cl)=CC=C5N23)=O
Molecular Formula
C24H21ClFN3O7
Molecular Weight
517.89
References & Citations
[1]A Mireille A Wessels, et al. A fast and simple method for the simultaneous analysis of midazolam, 1-hydroxymidazolam, 4-hydroxymidazolam and 1-hydroxymidazolam glucuronide in human serum, plasma and urine. J Chromatogr B Analyt Technol Biomed Life Sci. 2021 Jan 1;1162:122476.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

1-Hydroxymethylmidazolam glucuronide

1-hydroxymidazolam beta-D-glucuronide is a beta-D-glucosiduronic acid that is beta-D-glucuronic acid in which the anomeric hydroxyl hydrogen has been replaced by a 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-4-yl group. It is the glucuronidated conjugate of the midazolam metabolite, 1-hydroxymidazolam. It has a role as a drug metabolite, a human urinary metabolite and a human blood serum metabolite. It is an imidazobenzodiazepine, a beta-D-glucosiduronic acid, an organochlorine compound, a monosaccharide derivative and a member of monofluorobenzenes. It is functionally related to a 1-hydroxymidazolam.

CAS Number81256-81-7
PubChem CID133640
IUPAC Name(2S,3S,4S,5R,6R)-6-[[8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC24H21ClFN3O7
Molecular Weight517.9
XLogP1.3
Topological Polar Surface Area147
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count36
Formal Charge0
Complexity840
SMILES
C1C2=CN=C(N2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4F)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C24H21ClFN3O7/c25-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)26)28-9-12-8-27-17(29(12)16)10-35-24-21(32)19(30)20(31)22(36-24)23(33)34/h1-8,19-22,24,30-32H,9-10H2,(H,33,34)/t19-,20-,21+,22-,24+/m0/s1
InChIKey
ICIUMXQTLQXWGL-QMDPOKHVSA-N
Chemical Structure
2D Structure
2D structure of 1-Hydroxymethylmidazolam glucuronide
CAS: 81256-81-7
CID: 133640
Formula: C24H21ClFN3O7
MW: 517.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight517.9
XLogP31.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass517.1052059
Monoisotopic Mass517.1052059
Topological Polar Surface Area147 Ų
Heavy Atom Count36
Formal Charge0
Complexity840
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
TRC-H948430-1MG1'-Hydroxy Midazolam-Beta-D-glucuronide
411554-011’-Hydroxy Midazolam-β-D-glucuronide discontinued
TRC-H948430-5MG1’-Hydroxy Midazolam-beta-D-glucuronide
TRC-H948432-0.25MG1'-Hydroxy Midazolam-Beta-D-glucuronide-d5
411557-011’-Hydroxy Midazolam-β-D-glucuronide-d5 discontinued
411556-011’-Hydroxy Midazolam-β-D-glucuronide Triacetate Methyl Ester discontinued
TRC-H948440-2.5MG1’-Hydroxy Midazolam-Beta-D-glucuronide Triacetate Methyl Ester
4115551’-Hydroxy Midazolam-β-D-glucuronide (1.0mg/ml in Methanol) discontinued
432572-014-Hydroxy Midazolam β-D-Glucuronide (Mixture of Diastereomers) discontinued
TRC-KIT1890-1X1ML1'-Hydroxy Midazolam-Beta-D-glucuronide (1.0mg/ml in Methanol)

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