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

C34H43F5N5O14PS — CID 168749716

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

2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[4-[2-[2-[2-[[1-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenoxy]oxan-2-yl]ethylphosphonic acid (PubChem CID 168749716) has the molecular formula C34H43F5N5O14PS and a molecular weight of 903.77 g/mol. Its IUPAC name is 2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[4-[2-[2-[2-[[1-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenoxy]oxan-2-yl]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[4-[2-[2-[2-[[1-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenoxy]oxan-2-yl]ethylphosphonic acid
• PubChem CID: 168749716
• Molecular Formula: C34H43F5N5O14PS
• Molecular Weight: 903.77 g/mol
• Exact Mass: 903.22
• IUPAC Name: 2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[4-[2-[2-[2-[[1-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenoxy]oxan-2-yl]ethylphosphonic acid
• SMILES: O=C(CCOCCn1cc(COCCOCCOCCNC(=S)Nc2ccc(O[C@H]3O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]3O)cc2)nn1)Oc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C34H43F5N5O14PS/c35-24-25(36)27(38)32(28(39)26(24)37)58-23(45)5-9-52-11-8-44-17-20(42-43-44)18-55-15-14-54-13-12-53-10-7-40-34(60)41-19-1-3-21(4-2-19)56-33-31(48)30(47)29(46)22(57-33)6-16-59(49,50)51/h1-4,17,22,29-31,33,46-48H,5-16,18H2,(H2,40,41,60)(H2,49,50,51)/t22-,29-,30+,31+,33+/m1/s1
• InChIKey: IUFPLGXJYXVQMQ-QLEUMYIFSA-N
• XLogP: 1.28
• TPSA: 254.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.77
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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 2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[4-[2-[2-[2-[[1-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenoxy]oxan-2-yl]ethylphosphonic acid?

The IUPAC name of 2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[4-[2-[2-[2-[[1-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenoxy]oxan-2-yl]ethylphosphonic acid (CID 168749716) is 2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[4-[2-[2-[2-[[1-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenoxy]oxan-2-yl]ethylphosphonic acid.

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

The canonical SMILES for 2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[4-[2-[2-[2-[[1-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenoxy]oxan-2-yl]ethylphosphonic acid is O=C(CCOCCn1cc(COCCOCCOCCNC(=S)Nc2ccc(O[C@H]3O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]3O)cc2)nn1)Oc1c(F)c(F)c(F)c(F)c1F.

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

The InChIKey is IUFPLGXJYXVQMQ-QLEUMYIFSA-N. The full InChI is InChI=1S/C34H43F5N5O14PS/c35-24-25(36)27(38)32(28(39)26(24)37)58-23(45)5-9-52-11-8-44-17-20(42-43-44)18-55-15-14-54-13-12-53-10-7-40-34(60)41-19-1-3-21(4-2-19)56-33-31(48)30(47)29(46)22(57-33)6-16-59(49,50)51/h1-4,17,22,29-31,33,46-48H,5-16,18H2,(H2,40,41,60)(H2,49,50,51)/t22-,29-,30+,31+,33+/m1/s1.

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

2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[4-[2-[2-[2-[[1-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenoxy]oxan-2-yl]ethylphosphonic acid has a molecular weight of 903.77 g/mol, XLogP of 1.28, 24 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[4-[2-[2-[2-[[1-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenoxy]oxan-2-yl]ethylphosphonic acid is sourced from PubChem (CID 168749716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).