[[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C13H19ClFN2O14P3 — CID 123412473

About [[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 123412473) has the molecular formula C13H19ClFN2O14P3 and a molecular weight of 574.67 g/mol. Its IUPAC name is [[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 123412473
• Molecular Formula: C13H19ClFN2O14P3
• Molecular Weight: 574.67 g/mol
• Exact Mass: 573.97
• IUPAC Name: [[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C=CC1(F)C(n2ccc(=O)[nH]c2=O)OC(CCl)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C1OC
• InChI: InChI=1S/C13H19ClFN2O14P3/c1-3-13(15)9(27-2)12(6-14,29-10(13)17-5-4-8(18)16-11(17)19)7-28-33(23,24)31-34(25,26)30-32(20,21)22/h3-5,9-10H,1,6-7H2,2H3,(H,23,24)(H,25,26)(H,16,18,19)(H2,20,21,22)
• InChIKey: BXSYBVAPENCYMW-UHFFFAOYSA-N
• XLogP: 0.30
• TPSA: 233.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.67
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 123412473) is [[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C=CC1(F)C(n2ccc(=O)[nH]c2=O)OC(CCl)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C1OC.

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

The InChIKey is BXSYBVAPENCYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN2O14P3/c1-3-13(15)9(27-2)12(6-14,29-10(13)17-5-4-8(18)16-11(17)19)7-28-33(23,24)31-34(25,26)30-32(20,21)22/h3-5,9-10H,1,6-7H2,2H3,(H,23,24)(H,25,26)(H,16,18,19)(H2,20,21,22).

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

[[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 574.67 g/mol, XLogP of 0.30, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 123412473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).