[[5-(2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H16FN2O14P3 — CID 123176516

About [[5-(2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-(2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 123176516) has the molecular formula C10H16FN2O14P3 and a molecular weight of 500.16 g/mol. Its IUPAC name is [[5-(2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-(2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 123176516
• Molecular Formula: C10H16FN2O14P3
• Molecular Weight: 500.16 g/mol
• Exact Mass: 499.98
• IUPAC Name: [[5-(2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: O=c1ccn(C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(CF)C2O)c(=O)[nH]1
• InChI: InChI=1S/C10H16FN2O14P3/c11-3-5-6(4-24-29(20,21)27-30(22,23)26-28(17,18)19)25-9(8(5)15)13-2-1-7(14)12-10(13)16/h1-2,5-6,8-9,15H,3-4H2,(H,20,21)(H,22,23)(H,12,14,16)(H2,17,18,19)
• InChIKey: BGYFUBIMKSWCFI-UHFFFAOYSA-N
• XLogP: -1.28
• TPSA: 244.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	500.16
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	6
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 [[5-(2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[5-(2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 123176516) is [[5-(2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[5-(2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[5-(2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=c1ccn(C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(CF)C2O)c(=O)[nH]1.

What is the InChIKey of [[5-(2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is BGYFUBIMKSWCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FN2O14P3/c11-3-5-6(4-24-29(20,21)27-30(22,23)26-28(17,18)19)25-9(8(5)15)13-2-1-7(14)12-10(13)16/h1-2,5-6,8-9,15H,3-4H2,(H,20,21)(H,22,23)(H,12,14,16)(H2,17,18,19).

What are the key properties of [[5-(2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[5-(2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 500.16 g/mol, XLogP of -1.28, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 123176516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).