Metabolite Nordiazepam O-glucuronide

Name

Nordiazepam O-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 448.854
Monoisotopic: 448.103728743

Chemical Formula

C₂₁H₂₁ClN₂O₇

InChI Key

HIENWGUIYHGOPI-QHKDLCCSSA-N

InChI

InChI=1S/C21H21ClN2O7/c22-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)23-9-14(24-13)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h1-8,14,16-19,21,24-27H,9H2,(H,28,29)/t14?,16-,17-,18+,19-,21?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-[(7-chloro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

O[C@@H]1[C@@H](O)C(OC2CN=C(C3=CC=CC=C3)C3=C(N2)C=CC(Cl)=C3)O[C@@H]([C@H]1O)C(O)=O

Reactions

Diazepam

Nordazepam
- Nordazepam
  
  Oxazepam
- Nordazepam
  
  Nordiazepam O-glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0010900000-a7f507f3743a3cb3d3f3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-1615900000-d0c41845afeaf7a3d8ac
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000t-0136900000-a6d7bacf7317f43db5eb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006t-5289600000-404b9ac4bd22c93e2aa0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0091000000-a62e72423fab636992ef
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-007o-9870000000-978787216600dc6a2028

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	191.92253	predicted	DeepCCS 1.0 (2019)
[M+H]+	194.3181	predicted	DeepCCS 1.0 (2019)
[M+Na]+	200.2306	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.354 mg/mL	ALOGPS
logP	1.69	ALOGPS
logP	-0.61	Chemaxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.12	Chemaxon
pKa (Strongest Basic)	5.74	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	140.84 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	109.93 m³·mol^-1	Chemaxon
Polarizability	43.48 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Nordiazepam O-glucuronide

Structure for Nordiazepam O-glucuronide

Collision Cross Sections (CCS)