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

C15H18F3N2O14P3 — CID 122543391

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

[[(2R,3R,5S)-3,4-dihydroxy-5-[5-methyl-2-oxo-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 122543391) has the molecular formula C15H18F3N2O14P3 and a molecular weight of 600.23 g/mol. Its IUPAC name is [[(2R,3R,5S)-3,4-dihydroxy-5-[5-methyl-2-oxo-7-(trifluoromethyl)-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-methyl-2-oxo-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 122543391
• Molecular Formula: C15H18F3N2O14P3
• Molecular Weight: 600.23 g/mol
• Exact Mass: 599.99
• IUPAC Name: [[(2R,3R,5S)-3,4-dihydroxy-5-[5-methyl-2-oxo-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Cc1cc(C(F)(F)F)nc2[nH]c(=O)c([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C3O)cc12
• InChI: InChI=1S/C15H18F3N2O14P3/c1-5-2-9(15(16,17)18)19-13-6(5)3-7(14(23)20-13)12-11(22)10(21)8(32-12)4-31-36(27,28)34-37(29,30)33-35(24,25)26/h2-3,8,10-12,21-22H,4H2,1H3,(H,27,28)(H,29,30)(H,19,20,23)(H2,24,25,26)/t8-,10+,11?,12+/m1/s1
• InChIKey: OLDQFOOWTWNKJK-SONAHEIHSA-N
• XLogP: 0.76
• TPSA: 255.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	600.23
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5S)-3,4-dihydroxy-5-[5-methyl-2-oxo-7-(trifluoromethyl)-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-methyl-2-oxo-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 122543391) is [[(2R,3R,5S)-3,4-dihydroxy-5-[5-methyl-2-oxo-7-(trifluoromethyl)-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-methyl-2-oxo-7-(trifluoromethyl)-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-methyl-2-oxo-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cc1cc(C(F)(F)F)nc2[nH]c(=O)c([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C3O)cc12.

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

The InChIKey is OLDQFOOWTWNKJK-SONAHEIHSA-N. The full InChI is InChI=1S/C15H18F3N2O14P3/c1-5-2-9(15(16,17)18)19-13-6(5)3-7(14(23)20-13)12-11(22)10(21)8(32-12)4-31-36(27,28)34-37(29,30)33-35(24,25)26/h2-3,8,10-12,21-22H,4H2,1H3,(H,27,28)(H,29,30)(H,19,20,23)(H2,24,25,26)/t8-,10+,11?,12+/m1/s1.

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

[[(2R,3R,5S)-3,4-dihydroxy-5-[5-methyl-2-oxo-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 600.23 g/mol, XLogP of 0.76, 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-methyl-2-oxo-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 122543391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).