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Also known as: Flupirtine d-gluconate, 815586-85-7, D7np6cr89m, Ethyl n-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-3-yl]carbamate;(2r,3s,4r,5r)-2,3,4,5,6-pentahydroxyhexanoic acid, Unii-d7np6cr89m, Katadolon (tn)

Molecular Formula

C₂₁H₂₉FN₄O₉

Molecular Weight

500.5 g/mol

InChI Key

KTUKTXYTLNEYHO-IFWQJVLJSA-N

FDA UNII

D7NP6CR89M

1 2D Structure

Flupirtine Gluconate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-3-yl]carbamate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid

2.1.2 InChI

InChI=1S/C15H17FN4O2.C6H12O7/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10;7-1-2(8)3(9)4(10)5(11)6(12)13/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20);2-5,7-11H,1H2,(H,12,13)/t;2-,3-,4+,5-/m.1/s1

2.1.3 InChI Key

KTUKTXYTLNEYHO-IFWQJVLJSA-N

2.1.4 Canonical SMILES

CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N.C(C(C(C(C(C(=O)O)O)O)O)O)O

2.1.5 Isomeric SMILES

CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N.C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

D7NP6CR89M

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Flupirtine D-gluconate

2. 815586-85-7

3. D7np6cr89m

4. Ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-3-yl]carbamate;(2r,3s,4r,5r)-2,3,4,5,6-pentahydroxyhexanoic Acid

5. Unii-d7np6cr89m

6. Katadolon (tn)

7. Schembl505354

8. Dtxsid90231200

9. Flupirtine Gluconate [who-dd]

10. D07979

11. Q27276218

12. 105507-11-7

13. D-gluconic Acid, Compd. With Ethyl (2-amino-6-(((4-fluorophenyl)methyl)amino)-3-pyridinyl)carbamate

2.4 Create Date

2007-12-04

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₉FN₄O₉
Molecular Weight	500.5 g/mol
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	11
Exact Mass	500.19185668 g/mol
Monoisotopic Mass	500.19185668 g/mol
Topological Polar Surface Area	228 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	521
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2