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Chemistry

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Also known as: Flucloxacillin magnesium, Flucloxacillin magnesium anhydrous, 1l80i8up9c, 40182-54-5, Floxapen (tn), Unii-1l80i8up9c
Molecular Formula
C38H32Cl2F2MgN6O10S2
Molecular Weight
930.0  g/mol
InChI Key
LYQDZCZZTPNAIP-VZHMHXRYSA-L
FDA UNII
1L80I8UP9C

Flucloxacillin Magnesium
1 2D Structure

Flucloxacillin Magnesium

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
magnesium;(2S,5R,6R)-6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
2.1.2 InChI
InChI=1S/2C19H17ClFN3O5S.Mg/c2*1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;/h2*4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);/q;;+2/p-2/t2*13-,14+,17-;/m11./s1
2.1.3 InChI Key
LYQDZCZZTPNAIP-VZHMHXRYSA-L
2.1.4 Canonical SMILES
CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-].CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-].[Mg+2]
2.1.5 Isomeric SMILES
CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-].CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-].[Mg+2]
2.2 Other Identifiers
2.2.1 UNII
1L80I8UP9C
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Flucloxacillin Magnesium

2. Flucloxacillin Magnesium Anhydrous

3. 1l80i8up9c

4. 40182-54-5

5. Floxapen (tn)

6. Unii-1l80i8up9c

7. Dtxsid60193184

8. Flucloxacillin Magnesium [who-dd]

9. 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic Acid, 6-(((3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, (2s(2alpha,5alpha,6beta)), Magnesium Salt

10. 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic Acid, 6-(((3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, Magnesium Complex, (2s-(2alpha,5alpha,6beta))-

11. D08017

12. Q27252562

13. 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic Acid, 6-(((3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, (2s(2.alpha.,5.alpha.,6.beta.)), Magnesium Salt

14. 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic Acid, 6-(((3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, Magnesium Complex, (2s-(2.alpha.,5.alpha.,6.beta.))-

2.4 Create Date
2009-11-09
3 Chemical and Physical Properties
Molecular Weight 930.0 g/mol
Molecular Formula C38H32Cl2F2MgN6O10S2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count16
Rotatable Bond Count6
Exact Mass928.0816870 g/mol
Monoisotopic Mass928.0816870 g/mol
Topological Polar Surface Area282 Ų
Heavy Atom Count61
Formal Charge0
Complexity752
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3

API Reference Price

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20-Jul-2021
04-Jun-2024
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