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N3-Methyl pantoprazole

CAT: 0013-GTR19267276-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19267276-01Size:10 mg
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Description
N3-Methyl pantoprazole is an impurity of Pantoprazole.
CAS Number
721924-06-7
Field of Research
Pharmacology & Drug Discovery
Smiles
O=S (C1=NC=2C=CC (OC (F) F) =CC2N1C) CC3=NC=CC (OC) =C3OC
Molecular Formula
C17H17F2N3O4S
Molecular Weight
397.40
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N3-Methyl pantoprazole
CAS Number721924-06-7
PubChem CID70298534
IUPAC Name6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1-methylbenzimidazole
Molecular FormulaC17H17F2N3O4S
Molecular Weight397.4
XLogP2.3
Topological Polar Surface Area94.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count27
Formal Charge0
Complexity519
SMILES
CN1C2=C(C=CC(=C2)OC(F)F)N=C1S(=O)CC3=NC=CC(=C3OC)OC
InChI
InChI=1S/C17H17F2N3O4S/c1-22-13-8-10(26-16(18)19)4-5-11(13)21-17(22)27(23)9-12-15(25-3)14(24-2)6-7-20-12/h4-8,16H,9H2,1-3H3
InChIKey
FYIXLAGYOWZQJO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N3-Methyl pantoprazole
CAS: 721924-06-7
CID: 70298534
Formula: C17H17F2N3O4S
MW: 397.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight397.4
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass397.09078353
Monoisotopic Mass397.09078353
Topological Polar Surface Area94.7 Ų
Heavy Atom Count27
Formal Charge0
Complexity519
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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