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

C13H16FN2O13P3S — CID 122543335

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

[[(2R,3R,5S)-5-(5-fluoro-2-sulfanylidene-1H-1,8-naphthyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 122543335) has the molecular formula C13H16FN2O13P3S and a molecular weight of 552.26 g/mol. Its IUPAC name is [[(2R,3R,5S)-5-(5-fluoro-2-sulfanylidene-1H-1,8-naphthyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,5S)-5-(5-fluoro-2-sulfanylidene-1H-1,8-naphthyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 122543335
• Molecular Formula: C13H16FN2O13P3S
• Molecular Weight: 552.26 g/mol
• Exact Mass: 551.96
• IUPAC Name: [[(2R,3R,5S)-5-(5-fluoro-2-sulfanylidene-1H-1,8-naphthyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](c2cc3c(F)ccnc3[nH]c2=S)C(O)[C@H]1O
• InChI: InChI=1S/C13H16FN2O13P3S/c14-7-1-2-15-12-5(7)3-6(13(33)16-12)11-10(18)9(17)8(27-11)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-3,8-11,17-18H,4H2,(H,22,23)(H,24,25)(H,15,16,33)(H2,19,20,21)/t8-,9+,10?,11+/m1/s1
• InChIKey: VGHJWNJMARGRDZ-BJMCWGGSSA-N
• XLogP: 0.94
• TPSA: 238.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	552.26
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5S)-5-(5-fluoro-2-sulfanylidene-1H-1,8-naphthyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3R,5S)-5-(5-fluoro-2-sulfanylidene-1H-1,8-naphthyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 122543335) is [[(2R,3R,5S)-5-(5-fluoro-2-sulfanylidene-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-(5-fluoro-2-sulfanylidene-1H-1,8-naphthyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3R,5S)-5-(5-fluoro-2-sulfanylidene-1H-1,8-naphthyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](c2cc3c(F)ccnc3[nH]c2=S)C(O)[C@H]1O.

What is the InChIKey of [[(2R,3R,5S)-5-(5-fluoro-2-sulfanylidene-1H-1,8-naphthyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is VGHJWNJMARGRDZ-BJMCWGGSSA-N. The full InChI is InChI=1S/C13H16FN2O13P3S/c14-7-1-2-15-12-5(7)3-6(13(33)16-12)11-10(18)9(17)8(27-11)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-3,8-11,17-18H,4H2,(H,22,23)(H,24,25)(H,15,16,33)(H2,19,20,21)/t8-,9+,10?,11+/m1/s1.

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

[[(2R,3R,5S)-5-(5-fluoro-2-sulfanylidene-1H-1,8-naphthyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 552.26 g/mol, XLogP of 0.94, 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-(5-fluoro-2-sulfanylidene-1H-1,8-naphthyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 122543335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).