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5-Hydroxylansoprazole sulfone

CAT: 0013-GTR19200638-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19200638-01Size:25 mg
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Description
5-Hydroxylansoprazole is a metabolite of lansoprazole that acts as a metabolism-dependent inhibitor of the CYP2C19 enzyme in vitro. It is a valuable research tool for studying drug-drug interactions, cytochrome P450 metabolism, and the pharmacokinetics of proton pump inhibitors in experimental models.
CAS Number
131927-00-9
Smiles
S (CC1=C (C) C (OCC (F) (F) F) =CC=N1) (=O) (=O) C=2NC=3C (N2) =CC=C (O) C3
Molecular Formula
C16H14F3N3O4S
Molecular Weight
401.36
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

5-Hydroxylansoprazole sulfone
CAS Number131927-00-9
PubChem CID90478568
IUPAC Name2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-3H-benzimidazol-5-ol
Molecular FormulaC16H14F3N3O4S
Molecular Weight401.4
XLogP2.6
Topological Polar Surface Area114
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity613
SMILES
CC1=C(C=CN=C1CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)O)OCC(F)(F)F
InChI
InChI=1S/C16H14F3N3O4S/c1-9-13(20-5-4-14(9)26-8-16(17,18)19)7-27(24,25)15-21-11-3-2-10(23)6-12(11)22-15/h2-6,23H,7-8H2,1H3,(H,21,22)
InChIKey
FJCXMOYNXRDYCX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Hydroxylansoprazole sulfone
CAS: 131927-00-9
CID: 90478568
Formula: C16H14F3N3O4S
MW: 401.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight401.4
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass401.06571160
Monoisotopic Mass401.06571160
Topological Polar Surface Area114 Ų
Heavy Atom Count27
Formal Charge0
Complexity613
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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