cyclohexyl 2-[[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate

C25H34F2N3O9P — CID 144766862

About cyclohexyl 2-[[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate

cyclohexyl 2-[[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 144766862) has the molecular formula C25H34F2N3O9P and a molecular weight of 589.53 g/mol. Its IUPAC name is cyclohexyl 2-[[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl 2-[[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 144766862
• Molecular Formula: C25H34F2N3O9P
• Molecular Weight: 589.53 g/mol
• Exact Mass: 589.20
• IUPAC Name: cyclohexyl 2-[[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(NP(=O)(OC[C@@](F)(O[C@H](CF)n1ccc(=O)[nH]c1=O)[C@H](C)O)Oc1ccccc1)C(=O)OC1CCCCC1
• InChI: InChI=1S/C25H34F2N3O9P/c1-17(23(33)37-19-9-5-3-6-10-19)29-40(35,39-20-11-7-4-8-12-20)36-16-25(27,18(2)31)38-22(15-26)30-14-13-21(32)28-24(30)34/h4,7-8,11-14,17-19,22,31H,3,5-6,9-10,15-16H2,1-2H3,(H,29,35)(H,28,32,34)/t17?,18-,22+,25+,40?/m0/s1
• InChIKey: YJOAKCXRPXUIOH-IECMOURSSA-N
• XLogP: 3.13
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.53
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
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 cyclohexyl 2-[[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl 2-[[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate (CID 144766862) is cyclohexyl 2-[[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclohexyl 2-[[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclohexyl 2-[[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate is CC(NP(=O)(OC[C@@](F)(O[C@H](CF)n1ccc(=O)[nH]c1=O)[C@H](C)O)Oc1ccccc1)C(=O)OC1CCCCC1.

What is the InChIKey of cyclohexyl 2-[[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is YJOAKCXRPXUIOH-IECMOURSSA-N. The full InChI is InChI=1S/C25H34F2N3O9P/c1-17(23(33)37-19-9-5-3-6-10-19)29-40(35,39-20-11-7-4-8-12-20)36-16-25(27,18(2)31)38-22(15-26)30-14-13-21(32)28-24(30)34/h4,7-8,11-14,17-19,22,31H,3,5-6,9-10,15-16H2,1-2H3,(H,29,35)(H,28,32,34)/t17?,18-,22+,25+,40?/m0/s1.

What are the key properties of cyclohexyl 2-[[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?

cyclohexyl 2-[[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 589.53 g/mol, XLogP of 3.13, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 144766862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).