cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H33FN3O10P — CID 123789736

About cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 123789736) has the molecular formula C25H33FN3O10P and a molecular weight of 585.52 g/mol. Its IUPAC name is cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 123789736
• Molecular Formula: C25H33FN3O10P
• Molecular Weight: 585.52 g/mol
• Exact Mass: 585.19
• IUPAC Name: cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(NP(=O)(OCC1(F)OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O)Oc1ccccc1)C(=O)OC1CCCCC1
• InChI: InChI=1S/C25H33FN3O10P/c1-16(20(31)37-17-9-5-3-6-10-17)28-40(35,39-18-11-7-4-8-12-18)36-15-25(26)21(32)24(2,34)22(38-25)29-14-13-19(30)27-23(29)33/h4,7-8,11-14,16-17,21-22,32,34H,3,5-6,9-10,15H2,1-2H3,(H,28,35)(H,27,30,33)
• InChIKey: BAYJMQCCJOORLB-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 178.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.52
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 123789736) is cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(NP(=O)(OCC1(F)OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O)Oc1ccccc1)C(=O)OC1CCCCC1.

What is the InChIKey of cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is BAYJMQCCJOORLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN3O10P/c1-16(20(31)37-17-9-5-3-6-10-17)28-40(35,39-18-11-7-4-8-12-18)36-15-25(26)21(32)24(2,34)22(38-25)29-14-13-19(30)27-23(29)33/h4,7-8,11-14,16-17,21-22,32,34H,3,5-6,9-10,15H2,1-2H3,(H,28,35)(H,27,30,33).

What are the key properties of cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 585.52 g/mol, XLogP of 1.90, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123789736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).