Pantoprazole Magnesium hemipentahydrate

Details

Stereochemistry	MIXED
Molecular Formula	4C16H14F2N3O4S.2Mg.5H2O
Molecular Weight	1668.134
Optical Activity	UNSPECIFIED
Defined Stereocenters	0 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of Pantoprazole Magnesium hemipentahydrate

Structure Search

SMILES

O.O.O.O.O.[Mg++].[Mg++].COC1=CC=NC(C[S+]([O-])C2=NC3=CC(OC(F)F)=CC=C3[N-]2)=C1OC.COC4=CC=NC(C[S+]([O-])C5=NC6=CC(OC(F)F)=CC=C6[N-]5)=C4OC.COC7=CC=NC(C[S+]([O-])C8=NC9=CC(OC(F)F)=CC=C9[N-]8)=C7OC.COC%10=CC=NC(C[S+]([O-])C%11=NC%12=CC(OC(F)F)=CC=C%12[N-]%11)=C%10OC

InChI

InChIKey=UKKGINHPEZBIFY-UHFFFAOYSA-N

InChI=1S/4C16H14F2N3O4S.2Mg.5H2O/c4*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;;;;;;;/h4*3-7,15H,8H2,1-2H3;;;5*1H2/q4*-1;2*+2;;;;;

HIDE SMILES / InChI

Molecular Formula	C16H14F2N3O4S
Molecular Weight	382.362
Charge	-1
Count

Stereochemistry	RACEMIC
Additional Stereochemistry	No
Defined Stereocenters	0 / 1
E/Z Centers	0
Optical Activity	( + / - )

Molecular Formula	H2O
Molecular Weight	18.0153
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	Mg
Molecular Weight	24.305
Charge	2
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 19:22:03 UTC 2023` Edited by `admin` on `Sat Dec 16 19:22:03 UTC 2023`
Record UNII	PHN3JS5S59
Record Status	`Validated (UNII)`
Record Version