[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(methylamino)hexyl] 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylate

C25H27ClF3N5O9 — CID 66647311

About [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(methylamino)hexyl] 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylate

[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(methylamino)hexyl] 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylate (PubChem CID 66647311) has the molecular formula C25H27ClF3N5O9 and a molecular weight of 633.96 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(methylamino)hexyl] 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(methylamino)hexyl] 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylate
• PubChem CID: 66647311
• Molecular Formula: C25H27ClF3N5O9
• Molecular Weight: 633.96 g/mol
• Exact Mass: 633.14
• IUPAC Name: [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(methylamino)hexyl] 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylate
• SMILES: CNC(OC(=O)c1cn(-c2nc(N)c(F)cc2F)c2c(Cl)c(N3CC(O)C3)c(F)cc2c1=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C25H27ClF3N5O9/c1-31-24(21(41)20(40)19(39)14(37)7-35)43-25(42)10-6-34(23-13(29)3-12(28)22(30)32-23)16-9(18(10)38)2-11(27)17(15(16)26)33-4-8(36)5-33/h2-3,6,8,14,19-21,24,31,35-37,39-41H,4-5,7H2,1H3,(H2,30,32)/t14-,19-,20+,21-,24?/m1/s1
• InChIKey: REFXCERGRHBTQU-ADABHASGSA-N
• XLogP: -1.64
• TPSA: 223.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	633.96
LogP ≤ 5	-1.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(methylamino)hexyl] 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylate?

The IUPAC name of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(methylamino)hexyl] 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylate (CID 66647311) is [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(methylamino)hexyl] 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(methylamino)hexyl] 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylate?

The canonical SMILES for [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(methylamino)hexyl] 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylate is CNC(OC(=O)c1cn(-c2nc(N)c(F)cc2F)c2c(Cl)c(N3CC(O)C3)c(F)cc2c1=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(methylamino)hexyl] 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylate?

The InChIKey is REFXCERGRHBTQU-ADABHASGSA-N. The full InChI is InChI=1S/C25H27ClF3N5O9/c1-31-24(21(41)20(40)19(39)14(37)7-35)43-25(42)10-6-34(23-13(29)3-12(28)22(30)32-23)16-9(18(10)38)2-11(27)17(15(16)26)33-4-8(36)5-33/h2-3,6,8,14,19-21,24,31,35-37,39-41H,4-5,7H2,1H3,(H2,30,32)/t14-,19-,20+,21-,24?/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(methylamino)hexyl] 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylate?

[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(methylamino)hexyl] 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylate has a molecular weight of 633.96 g/mol, XLogP of -1.64, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(methylamino)hexyl] 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 66647311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).