Basic information
- CAS
75524-31-1- Standard SMILES
CC1(C)S[C@@H]2[C@H](NC(=O)c3c(-c4c(F)cccc4Cl)noc3CO)C(=O)N2[C@H]1C(=O)O- InChIKey
ZUBWLMQDPXVIGD-JKIFEVAISA-N- Molecular formula
- C19H17ClFN3O6S
- Average molar mass
- 469.9 g/mol
- Monoisotopic mass
- 469.0510623
Overview
major metabolite of floxacillin; RN given for (2S-(2alpha,5alpha,6beta))-isomer
Names & identifiers
- Preferred name
- 5-Hydroxymethylflucloxacillin
- IUPAC
- (2S,5R,6R)-6-[[3-(2-chloro-6-fluorophenyl)-5-(hydroxymethyl)-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
- English name
- 5-Hydroxymethyl Flucloxacillin
- Molecular formula
- C19H17ClFN3O6S
- Molecular weight
- 469.87
Names & synonyms
5-Hydroxymethylflucloxacillin75524-31-1RefChem:1029135-Hydroxymethyl Flucloxacillin(2S,5R,6R)-6-[[3-(2-chloro-6-fluorophenyl)-5-(hydroxymethyl)-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid(2S,5R,6R)-6-(3-(2-Chloro-6-fluorophenyl)-5-(hydroxymethyl)isoxazole-4-carboxamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acidDTXSID7013648584-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((3-(2-chloro-6-fluorophenyl)-5-(hydroxymethyl)-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta))-4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[3-(2-chloro-6-fluorophenyl)-5-(hydroxymethyl)-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-, [2S-(2alpha,5alpha,6beta)]-MS6B64AGE9(2S,5R,6R)-6-[[[3-(2-Chloro-6-fluorophenyl)-5-(hydroxymethyl)-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid6-(((3-(2-Chloro-6-fluorophenyl)-5-(hydroxymethyl)-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid (2S-(2alpha,5alpha,6beta))-
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 158 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 775
Chemistry & industry
Applications
UsesA metabolite of Flucloxacillin.
Suppliers7 total
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Related reactions
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Compound notes
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