[[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxymethyl oxetan-3-yl carbonate

C23H28FN2O11P — CID 123883629

About [[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxymethyl oxetan-3-yl carbonate

[[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxymethyl oxetan-3-yl carbonate (PubChem CID 123883629) has the molecular formula C23H28FN2O11P and a molecular weight of 558.45 g/mol. Its IUPAC name is [[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxymethyl oxetan-3-yl carbonate.

Molecular Properties

• Compound Name: [[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxymethyl oxetan-3-yl carbonate
• PubChem CID: 123883629
• Molecular Formula: C23H28FN2O11P
• Molecular Weight: 558.45 g/mol
• Exact Mass: 558.14
• IUPAC Name: [[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxymethyl oxetan-3-yl carbonate
• SMILES: CC1CC(CF)(COP(=O)(OCOC(=O)OC2COC2)OCc2ccccc2)OC1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C23H28FN2O11P/c1-16-9-23(13-24,37-20(16)26-8-7-19(27)25-21(26)28)14-34-38(30,33-10-17-5-3-2-4-6-17)35-15-32-22(29)36-18-11-31-12-18/h2-8,16,18,20H,9-15H2,1H3,(H,25,27,28)
• InChIKey: DDSWIPWCTPUHFN-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 153.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.45
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxymethyl oxetan-3-yl carbonate?

The IUPAC name of [[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxymethyl oxetan-3-yl carbonate (CID 123883629) is [[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxymethyl oxetan-3-yl carbonate.

What is the SMILES notation for [[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxymethyl oxetan-3-yl carbonate?

The canonical SMILES for [[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxymethyl oxetan-3-yl carbonate is CC1CC(CF)(COP(=O)(OCOC(=O)OC2COC2)OCc2ccccc2)OC1n1ccc(=O)[nH]c1=O.

What is the InChIKey of [[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxymethyl oxetan-3-yl carbonate?

The InChIKey is DDSWIPWCTPUHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN2O11P/c1-16-9-23(13-24,37-20(16)26-8-7-19(27)25-21(26)28)14-34-38(30,33-10-17-5-3-2-4-6-17)35-15-32-22(29)36-18-11-31-12-18/h2-8,16,18,20H,9-15H2,1H3,(H,25,27,28).

What are the key properties of [[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxymethyl oxetan-3-yl carbonate?

[[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxymethyl oxetan-3-yl carbonate has a molecular weight of 558.45 g/mol, XLogP of 2.67, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxymethyl oxetan-3-yl carbonate is sourced from PubChem (CID 123883629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).