[[4-ethynyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H16FN2O14P3 — CID 123334891

About [[4-ethynyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[4-ethynyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 123334891) has the molecular formula C12H16FN2O14P3 and a molecular weight of 524.18 g/mol. Its IUPAC name is [[4-ethynyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[4-ethynyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 123334891
• Molecular Formula: C12H16FN2O14P3
• Molecular Weight: 524.18 g/mol
• Exact Mass: 523.98
• IUPAC Name: [[4-ethynyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C#CC1C(n2cc(F)c(=O)[nH]c2=O)OC(C)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C1O
• InChI: InChI=1S/C12H16FN2O14P3/c1-3-6-8(16)12(2,27-10(6)15-4-7(13)9(17)14-11(15)18)5-26-31(22,23)29-32(24,25)28-30(19,20)21/h1,4,6,8,10,16H,5H2,2H3,(H,22,23)(H,24,25)(H,14,17,18)(H2,19,20,21)
• InChIKey: OZKPNOSVVZMSGI-UHFFFAOYSA-N
• XLogP: -1.08
• TPSA: 244.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	524.18
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-ethynyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[4-ethynyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 123334891) is [[4-ethynyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[4-ethynyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C#CC1C(n2cc(F)c(=O)[nH]c2=O)OC(C)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C1O.

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

The InChIKey is OZKPNOSVVZMSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN2O14P3/c1-3-6-8(16)12(2,27-10(6)15-4-7(13)9(17)14-11(15)18)5-26-31(22,23)29-32(24,25)28-30(19,20)21/h1,4,6,8,10,16H,5H2,2H3,(H,22,23)(H,24,25)(H,14,17,18)(H2,19,20,21).

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

[[4-ethynyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 524.18 g/mol, XLogP of -1.08, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-ethynyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 123334891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).