cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate

C25H33FN3O8P — CID 123797255

About cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate

cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate (PubChem CID 123797255) has the molecular formula C25H33FN3O8P and a molecular weight of 553.52 g/mol. Its IUPAC name is cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate
• PubChem CID: 123797255
• Molecular Formula: C25H33FN3O8P
• Molecular Weight: 553.52 g/mol
• Exact Mass: 553.20
• IUPAC Name: cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate
• SMILES: CC(NP(=O)(OCC1CC(C)C(n2ccc(=O)[nH]c2=O)O1)Oc1ccc(F)cc1)C(=O)OC1CCCCC1
• InChI: InChI=1S/C25H33FN3O8P/c1-16-14-21(35-23(16)29-13-12-22(30)27-25(29)32)15-34-38(33,37-20-10-8-18(26)9-11-20)28-17(2)24(31)36-19-6-4-3-5-7-19/h8-13,16-17,19,21,23H,3-7,14-15H2,1-2H3,(H,28,33)(H,27,30,32)
• InChIKey: DSTYEWKMOXKCDY-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.52
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate (CID 123797255) is cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate?

The canonical SMILES for cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate is CC(NP(=O)(OCC1CC(C)C(n2ccc(=O)[nH]c2=O)O1)Oc1ccc(F)cc1)C(=O)OC1CCCCC1.

What is the InChIKey of cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate?

The InChIKey is DSTYEWKMOXKCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN3O8P/c1-16-14-21(35-23(16)29-13-12-22(30)27-25(29)32)15-34-38(33,37-20-10-8-18(26)9-11-20)28-17(2)24(31)36-19-6-4-3-5-7-19/h8-13,16-17,19,21,23H,3-7,14-15H2,1-2H3,(H,28,33)(H,27,30,32).

What are the key properties of cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate?

cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 553.52 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 123797255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).