1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

magnesium;5-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]benzimidazol-1-ide

2.1.2 InChI

InChI=1S/2C16H14F2N3O4S.Mg/c2*1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;/h2*3-7,15H,8H2,1-2H3;/q2*-1;+2

2.1.3 InChI Key

RDRUTBCDIVCMMX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C(=NC=C1)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC(F)F)OC.COC1=C(C(=NC=C1)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC(F)F)OC.[Mg+2]

2.2 Other Identifiers

2.2.1 UNII

1AL13B11R4

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Magnesium Pantoprazole

2. Pantoprazole Hemimagnesium

3. 1022083-88-0

4. 1al13b11r4

5. 199387-73-0

6. Unii-1al13b11r4

7. Pantoprazolemagnesium

8. Amy22223

9. Pantoprazole Magnesium [who-dd]

10. Q27252161

2.4 Create Date

2013-07-08

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₂₈F₄MgN₆O₈S₂
Molecular Weight	789.0 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	14
Exact Mass	788.1196586 g/mol
Monoisotopic Mass	788.1196586 g/mol
Topological Polar Surface Area	182 Å²
Heavy Atom Count	53
Formal Charge	0
Complexity	490
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

Pantoprazole Magnesium