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Chemistry

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Also known as: Sodium ilaprazole, 172152-50-0, Ilaprazole (sodium), T8krt8s6gr, Ilaprazole sodium [who-dd], Sodium;2-[(4-methoxy-3-methylpyridin-2-yl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-3-ide

Molecular Formula

C₁₉H₁₇N₄NaO₂S

Molecular Weight

388.4 g/mol

InChI Key

ZQGDDMFDBZPGCD-UHFFFAOYSA-N

FDA UNII

T8KRT8S6GR

1 2D Structure

Ilaprazole Sodium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;2-[(4-methoxy-3-methylpyridin-2-yl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-3-ide

2.1.2 InChI

InChI=1S/C19H17N4O2S.Na/c1-13-17(20-8-7-18(13)25-2)12-26(24)19-21-15-6-5-14(11-16(15)22-19)23-9-3-4-10-23;/h3-11H,12H2,1-2H3;/q-1;+1

2.1.3 InChI Key

ZQGDDMFDBZPGCD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=CN=C1CS(=O)C2=NC3=C([N-]2)C=C(C=C3)N4C=CC=C4)OC.[Na+]

2.2 Other Identifiers

2.2.1 UNII

T8KRT8S6GR

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Sodium Ilaprazole

2. 172152-50-0

3. Ilaprazole (sodium)

4. T8krt8s6gr

5. Ilaprazole Sodium [who-dd]

6. Sodium;2-[(4-methoxy-3-methylpyridin-2-yl)methylsulfinyl]-5-pyrrol-1-ylbenzimidazol-3-ide

7. Iy-81149 Sodium

8. Sodiumilaprazole

9. 1h-benzimidazole, 2-(((4-methoxy-3-methyl-2-pyridinyl)methyl)sulfinyl)-5-(1h-pyrrol-1-yl)-, Sodium Salt

10. 1h-benzimidazole, 2-(((4-methoxy-3-methyl-2-pyridinyl)methyl)sulfinyl)-6-(1h-pyrrol-1-yl)-, Sodium Salt (1:1)

11. 1h-benzimidazole, 2-[[(4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl]-5-(1h-pyrrol-1-yl)-, Sodium Salt

12. 1h-benzimidazole, 2-[[(4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl]-6-(1h-pyrrol-1-yl)-, Sodium Salt (1:1)

13. Unii-t8krt8s6gr

14. Hy-b2145

15. Akos037515492

16. Cs-0020299

17. G15999

2.4 Create Date

2016-09-08

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₇N₄NaO₂S
Molecular Weight	388.4 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	77.2
Heavy Atom Count	27
Formal Charge	0
Complexity	508
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2