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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

Ilaprazole sodium
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 Weight 388.4 g/mol
Molecular Formula C19H17N4NaO2S
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area77.2
Heavy Atom Count27
Formal Charge0
Complexity508
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

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