Metabolite 5-Hydroxy dexlansoprazole

Name

5-Hydroxy dexlansoprazole

Description

Not Available

Structure

Synonyms

(R)-5-HYDROXYLANSOPRAZOLE / 1H-BENZIMIDAZOL-5-OL, 2-((R)-((3-METHYL-4-(2,2,2-TRIFLUOROETHOXY)-2-PYRIDINYL)METHYL)SULFINYL)- / 1H-BENZIMIDAZOL-6-OL, 2-((R)-((3-METHYL-4-(2,2,2-TRIFLUOROETHOXY)-2-PYRIDINYL)METHYL)SULFINYL)- / 5-HYDROXYLANSOPRAZOLE, (+)- / 5-HYDROXYLANSOPRAZOLE, (R)-

UNII

19SO8G9DRR

CAS number

220609-28-9

Weight

Average: 385.36
Monoisotopic: 385.070796986

Chemical Formula

C₁₆H₁₄F₃N₃O₃S

InChI Key

IDCLTMRSSAXUNY-AREMUKBSSA-N

InChI

InChI=1S/C16H14F3N3O3S/c1-9-13(20-5-4-14(9)25-8-16(17,18)19)7-26(24)15-21-11-3-2-10(23)6-12(11)22-15/h2-6,23H,7-8H2,1H3,(H,21,22)/t26-/m1/s1

IUPAC Name

2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl]-1H-1,3-benzodiazol-5-ol

SMILES

CC1=C(OCC(F)(F)F)C=CN=C1C[S@@](=O)C1=NC2=CC(O)=CC=C2N1

Reactions

Dexlansoprazole

5-Hydroxy dexlansoprazole
- 5-Hydroxy dexlansoprazole
  
  5-hydroxy dexlansoprazole sulfone

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udr-0096000000-4fd8c857f4c8cb559c9b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0900000000-74ada24d758c88beb7b4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001r-0976000000-a0432901fcc0e422ea18
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-1930000000-ced6701101b0e748a75f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0920000000-bf3ba75edbe01d29487a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f89-0930000000-f259dda1c381665f7237

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	179.50366	predicted	DeepCCS 1.0 (2019)
[M+H]+	181.86166	predicted	DeepCCS 1.0 (2019)
[M+Na]+	188.52213	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 34992485
ZINC: ZINC000009133172

Predicted Properties

Property	Value	Source
Water Solubility	0.66 mg/mL	ALOGPS
logP	2.68	ALOGPS
logP	2.73	Chemaxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.02	Chemaxon
pKa (Strongest Basic)	4.16	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	88.1 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	89.59 m³·mol^-1	Chemaxon
Polarizability	35.6 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite 5-Hydroxy dexlansoprazole

Structure for 5-Hydroxy dexlansoprazole

Collision Cross Sections (CCS)