[1-fluoro-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[2-[1-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethyl]triazol-4-yl]ethoxy]oxan-2-yl]ethyl]phosphonic acid

C22H26F6N3O11P — CID 168749885

About [1-fluoro-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[2-[1-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethyl]triazol-4-yl]ethoxy]oxan-2-yl]ethyl]phosphonic acid

[1-fluoro-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[2-[1-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethyl]triazol-4-yl]ethoxy]oxan-2-yl]ethyl]phosphonic acid (PubChem CID 168749885) has the molecular formula C22H26F6N3O11P and a molecular weight of 653.42 g/mol. Its IUPAC name is [1-fluoro-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[2-[1-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethyl]triazol-4-yl]ethoxy]oxan-2-yl]ethyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-fluoro-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[2-[1-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethyl]triazol-4-yl]ethoxy]oxan-2-yl]ethyl]phosphonic acid
• PubChem CID: 168749885
• Molecular Formula: C22H26F6N3O11P
• Molecular Weight: 653.42 g/mol
• Exact Mass: 653.12
• IUPAC Name: [1-fluoro-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[2-[1-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethyl]triazol-4-yl]ethoxy]oxan-2-yl]ethyl]phosphonic acid
• SMILES: O=C(CCOCCn1cc(CCO[C@H]2O[C@H](CC(F)P(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]2O)nn1)Oc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C22H26F6N3O11P/c23-11(43(36,37)38)7-10-18(33)19(34)20(35)22(41-10)40-5-1-9-8-31(30-29-9)3-6-39-4-2-12(32)42-21-16(27)14(25)13(24)15(26)17(21)28/h8,10-11,18-20,22,33-35H,1-7H2,(H2,36,37,38)/t10-,11?,18-,19+,20+,22+/m1/s1
• InChIKey: IWRIHNHCAZUEGM-RCOUBSDESA-N
• XLogP: 0.22
• TPSA: 202.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.42
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-fluoro-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[2-[1-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethyl]triazol-4-yl]ethoxy]oxan-2-yl]ethyl]phosphonic acid?

The IUPAC name of [1-fluoro-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[2-[1-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethyl]triazol-4-yl]ethoxy]oxan-2-yl]ethyl]phosphonic acid (CID 168749885) is [1-fluoro-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[2-[1-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethyl]triazol-4-yl]ethoxy]oxan-2-yl]ethyl]phosphonic acid.

What is the SMILES notation for [1-fluoro-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[2-[1-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethyl]triazol-4-yl]ethoxy]oxan-2-yl]ethyl]phosphonic acid?

The canonical SMILES for [1-fluoro-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[2-[1-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethyl]triazol-4-yl]ethoxy]oxan-2-yl]ethyl]phosphonic acid is O=C(CCOCCn1cc(CCO[C@H]2O[C@H](CC(F)P(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]2O)nn1)Oc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of [1-fluoro-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[2-[1-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethyl]triazol-4-yl]ethoxy]oxan-2-yl]ethyl]phosphonic acid?

The InChIKey is IWRIHNHCAZUEGM-RCOUBSDESA-N. The full InChI is InChI=1S/C22H26F6N3O11P/c23-11(43(36,37)38)7-10-18(33)19(34)20(35)22(41-10)40-5-1-9-8-31(30-29-9)3-6-39-4-2-12(32)42-21-16(27)14(25)13(24)15(26)17(21)28/h8,10-11,18-20,22,33-35H,1-7H2,(H2,36,37,38)/t10-,11?,18-,19+,20+,22+/m1/s1.

What are the key properties of [1-fluoro-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[2-[1-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethyl]triazol-4-yl]ethoxy]oxan-2-yl]ethyl]phosphonic acid?

[1-fluoro-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[2-[1-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethyl]triazol-4-yl]ethoxy]oxan-2-yl]ethyl]phosphonic acid has a molecular weight of 653.42 g/mol, XLogP of 0.22, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-fluoro-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[2-[1-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethyl]triazol-4-yl]ethoxy]oxan-2-yl]ethyl]phosphonic acid is sourced from PubChem (CID 168749885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).