cyclobutyl 2-[[(4-fluorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate

C22H27FN3O9P — CID 25261725

About cyclobutyl 2-[[(4-fluorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate

cyclobutyl 2-[[(4-fluorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 25261725) has the molecular formula C22H27FN3O9P and a molecular weight of 527.44 g/mol. Its IUPAC name is cyclobutyl 2-[[(4-fluorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclobutyl 2-[[(4-fluorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 25261725
• Molecular Formula: C22H27FN3O9P
• Molecular Weight: 527.44 g/mol
• Exact Mass: 527.15
• IUPAC Name: cyclobutyl 2-[[(4-fluorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• SMILES: Cc1cn([C@H]2CO[C@@H](COP(=O)(NC(C)C(=O)OC3CCC3)Oc3ccc(F)cc3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C22H27FN3O9P/c1-13-10-26(22(29)24-20(13)27)18-11-31-19(34-18)12-32-36(30,35-17-8-6-15(23)7-9-17)25-14(2)21(28)33-16-4-3-5-16/h6-10,14,16,18-19H,3-5,11-12H2,1-2H3,(H,25,30)(H,24,27,29)/t14?,18-,19-,36?/m1/s1
• InChIKey: LVBPIERWQCYNCJ-CFPIMJHUSA-N
• XLogP: 2.13
• TPSA: 147.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.44
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 2-[[(4-fluorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The IUPAC name of cyclobutyl 2-[[(4-fluorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate (CID 25261725) is cyclobutyl 2-[[(4-fluorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for cyclobutyl 2-[[(4-fluorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The canonical SMILES for cyclobutyl 2-[[(4-fluorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate is Cc1cn([C@H]2CO[C@@H](COP(=O)(NC(C)C(=O)OC3CCC3)Oc3ccc(F)cc3)O2)c(=O)[nH]c1=O.

What is the InChIKey of cyclobutyl 2-[[(4-fluorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The InChIKey is LVBPIERWQCYNCJ-CFPIMJHUSA-N. The full InChI is InChI=1S/C22H27FN3O9P/c1-13-10-26(22(29)24-20(13)27)18-11-31-19(34-18)12-32-36(30,35-17-8-6-15(23)7-9-17)25-14(2)21(28)33-16-4-3-5-16/h6-10,14,16,18-19H,3-5,11-12H2,1-2H3,(H,25,30)(H,24,27,29)/t14?,18-,19-,36?/m1/s1.

What are the key properties of cyclobutyl 2-[[(4-fluorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

cyclobutyl 2-[[(4-fluorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 527.44 g/mol, XLogP of 2.13, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl 2-[[(4-fluorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 25261725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).