[[(2R,3R,5S)-5-(6-fluoro-5-methyl-2-oxo-1H-1,8-naphthyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C14H18FN2O14P3 — CID 122543294

About [[(2R,3R,5S)-5-(6-fluoro-5-methyl-2-oxo-1H-1,8-naphthyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,5S)-5-(6-fluoro-5-methyl-2-oxo-1H-1,8-naphthyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 122543294) has the molecular formula C14H18FN2O14P3 and a molecular weight of 550.22 g/mol. Its IUPAC name is [[(2R,3R,5S)-5-(6-fluoro-5-methyl-2-oxo-1H-1,8-naphthyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,5S)-5-(6-fluoro-5-methyl-2-oxo-1H-1,8-naphthyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 122543294
• Molecular Formula: C14H18FN2O14P3
• Molecular Weight: 550.22 g/mol
• Exact Mass: 550.00
• IUPAC Name: [[(2R,3R,5S)-5-(6-fluoro-5-methyl-2-oxo-1H-1,8-naphthyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Cc1c(F)cnc2[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/C14H18FN2O14P3/c1-5-6-2-7(14(20)17-13(6)16-3-8(5)15)12-11(19)10(18)9(29-12)4-28-33(24,25)31-34(26,27)30-32(21,22)23/h2-3,9-12,18-19H,4H2,1H3,(H,24,25)(H,26,27)(H,16,17,20)(H2,21,22,23)/t9-,10+,11?,12+/m1/s1
• InChIKey: KXEYBNFUZPFYGU-AIROJPCNSA-N
• XLogP: -0.12
• TPSA: 255.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	550.22
LogP ≤ 5	-0.12
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)-5-(6-fluoro-5-methyl-2-oxo-1H-1,8-naphthyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3R,5S)-5-(6-fluoro-5-methyl-2-oxo-1H-1,8-naphthyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 122543294) is [[(2R,3R,5S)-5-(6-fluoro-5-methyl-2-oxo-1H-1,8-naphthyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2R,3R,5S)-5-(6-fluoro-5-methyl-2-oxo-1H-1,8-naphthyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cc1c(F)cnc2[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)-5-(6-fluoro-5-methyl-2-oxo-1H-1,8-naphthyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is KXEYBNFUZPFYGU-AIROJPCNSA-N. The full InChI is InChI=1S/C14H18FN2O14P3/c1-5-6-2-7(14(20)17-13(6)16-3-8(5)15)12-11(19)10(18)9(29-12)4-28-33(24,25)31-34(26,27)30-32(21,22)23/h2-3,9-12,18-19H,4H2,1H3,(H,24,25)(H,26,27)(H,16,17,20)(H2,21,22,23)/t9-,10+,11?,12+/m1/s1.

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

[[(2R,3R,5S)-5-(6-fluoro-5-methyl-2-oxo-1H-1,8-naphthyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 550.22 g/mol, XLogP of -0.12, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5S)-5-(6-fluoro-5-methyl-2-oxo-1H-1,8-naphthyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 122543294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).