[[(2R,3R,5S)-3,4-dihydroxy-5-(5,6,7-trifluoro-2-oxo-1H-1,8-naphthyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C13H14F3N2O14P3 — CID 122543317

About [[(2R,3R,5S)-3,4-dihydroxy-5-(5,6,7-trifluoro-2-oxo-1H-1,8-naphthyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,5S)-3,4-dihydroxy-5-(5,6,7-trifluoro-2-oxo-1H-1,8-naphthyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 122543317) has the molecular formula C13H14F3N2O14P3 and a molecular weight of 572.17 g/mol. Its IUPAC name is [[(2R,3R,5S)-3,4-dihydroxy-5-(5,6,7-trifluoro-2-oxo-1H-1,8-naphthyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,5S)-3,4-dihydroxy-5-(5,6,7-trifluoro-2-oxo-1H-1,8-naphthyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 122543317
• Molecular Formula: C13H14F3N2O14P3
• Molecular Weight: 572.17 g/mol
• Exact Mass: 571.96
• IUPAC Name: [[(2R,3R,5S)-3,4-dihydroxy-5-(5,6,7-trifluoro-2-oxo-1H-1,8-naphthyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: O=c1[nH]c2nc(F)c(F)c(F)c2cc1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C1O
• InChI: InChI=1S/C13H14F3N2O14P3/c14-6-3-1-4(13(21)18-12(3)17-11(16)7(6)15)10-9(20)8(19)5(30-10)2-29-34(25,26)32-35(27,28)31-33(22,23)24/h1,5,8-10,19-20H,2H2,(H,25,26)(H,27,28)(H,17,18,21)(H2,22,23,24)/t5-,8+,9?,10+/m1/s1
• InChIKey: FUZHICLOABLREZ-FALUAKJCSA-N
• XLogP: -0.15
• TPSA: 255.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	572.17
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5S)-3,4-dihydroxy-5-(5,6,7-trifluoro-2-oxo-1H-1,8-naphthyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3R,5S)-3,4-dihydroxy-5-(5,6,7-trifluoro-2-oxo-1H-1,8-naphthyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 122543317) is [[(2R,3R,5S)-3,4-dihydroxy-5-(5,6,7-trifluoro-2-oxo-1H-1,8-naphthyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3R,5S)-3,4-dihydroxy-5-(5,6,7-trifluoro-2-oxo-1H-1,8-naphthyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3R,5S)-3,4-dihydroxy-5-(5,6,7-trifluoro-2-oxo-1H-1,8-naphthyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=c1[nH]c2nc(F)c(F)c(F)c2cc1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C1O.

What is the InChIKey of [[(2R,3R,5S)-3,4-dihydroxy-5-(5,6,7-trifluoro-2-oxo-1H-1,8-naphthyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is FUZHICLOABLREZ-FALUAKJCSA-N. The full InChI is InChI=1S/C13H14F3N2O14P3/c14-6-3-1-4(13(21)18-12(3)17-11(16)7(6)15)10-9(20)8(19)5(30-10)2-29-34(25,26)32-35(27,28)31-33(22,23)24/h1,5,8-10,19-20H,2H2,(H,25,26)(H,27,28)(H,17,18,21)(H2,22,23,24)/t5-,8+,9?,10+/m1/s1.

What are the key properties of [[(2R,3R,5S)-3,4-dihydroxy-5-(5,6,7-trifluoro-2-oxo-1H-1,8-naphthyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3R,5S)-3,4-dihydroxy-5-(5,6,7-trifluoro-2-oxo-1H-1,8-naphthyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 572.17 g/mol, XLogP of -0.15, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5S)-3,4-dihydroxy-5-(5,6,7-trifluoro-2-oxo-1H-1,8-naphthyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 122543317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).