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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Klh-2109 choline, Vhs6sc660q, 1321816-57-2, Obe2109 choline, Unii-vhs6sc660q, Linzagolix choline [usan]

Molecular Formula

C₂₇H₂₈F₃N₃O₈S

Molecular Weight

611.6 g/mol

InChI Key

IAIVRTFCYOGNBW-UHFFFAOYSA-M

FDA UNII

VHS6SC660Q

1 2D Structure

Linzagolix Choline

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylate;2-hydroxyethyl(trimethyl)azanium

2.1.2 InChI

InChI=1S/C22H15F3N2O7S.C5H14NO/c1-32-14-4-3-10(23)18(25)9(14)7-34-16-6-13(11(24)5-15(16)33-2)27-20(28)17-12(26-22(27)31)8-35-19(17)21(29)30;1-6(2,3)4-5-7/h3-6,8H,7H2,1-2H3,(H,26,31)(H,29,30);7H,4-5H2,1-3H3/q;+1/p-1

2.1.3 InChI Key

IAIVRTFCYOGNBW-UHFFFAOYSA-M

2.1.4 Canonical SMILES

C[N+](C)(C)CCO.COC1=C(C(=C(C=C1)F)F)COC2=C(C=C(C(=C2)N3C(=O)C4=C(SC=C4NC3=O)C(=O)[O-])F)OC

2.2 Other Identifiers

2.2.1 UNII

VHS6SC660Q

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Klh-2109 Choline

2. Vhs6sc660q

3. 1321816-57-2

4. Obe2109 Choline

5. Unii-vhs6sc660q

6. Linzagolix Choline [usan]

7. Ethanaminium, 2-hydroxy-n,n,n-trimethyl-, 3-(5-((2,3-difluoro-6-methoxyphenyl)methoxy)-2-fluoro-4-methoxyphenyl)-1,2,3,4-tetrahydro-2,4-dioxothieno(3,4-d)pyrimidine-5-carboxylate (1:1)

8. Linzagolix Choline (usan)

9. Linzagolix Choline Salt

10. Linzagolix Choline [who-dd]

11. Chembl4298171

12. Dtxsid201337397

13. Bcp30450

14. Akos040747106

15. D11609

16. 3-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1h-thieno[3,4-d]pyrimidine-5-carboxylate;2-hydroxyethyl(trimethyl)azanium

2.4 Create Date

2011-09-19

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₂₈F₃N₃O₈S
Molecular Weight	611.6 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	8
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	166
Heavy Atom Count	42
Formal Charge	0
Complexity	867
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2