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

C25H35FN3O10P — CID 144828720

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

cyclohexyl 2-[[[(2S,3S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 144828720) has the molecular formula C25H35FN3O10P and a molecular weight of 587.54 g/mol. Its IUPAC name is cyclohexyl 2-[[[(2S,3S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl 2-[[[(2S,3S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 144828720
• Molecular Formula: C25H35FN3O10P
• Molecular Weight: 587.54 g/mol
• Exact Mass: 587.20
• IUPAC Name: cyclohexyl 2-[[[(2S,3S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(N[P@](=O)(OC[C@@](F)(OC(CO)n1ccc(=O)[nH]c1=O)[C@H](C)O)Oc1ccccc1)C(=O)OC1CCCCC1
• InChI: InChI=1S/C25H35FN3O10P/c1-17(23(33)37-19-9-5-3-6-10-19)28-40(35,39-20-11-7-4-8-12-20)36-16-25(26,18(2)31)38-22(15-30)29-14-13-21(32)27-24(29)34/h4,7-8,11-14,17-19,22,30-31H,3,5-6,9-10,15-16H2,1-2H3,(H,28,35)(H,27,32,34)/t17?,18-,22?,25+,40-/m0/s1
• InChIKey: KYIYROMWCFEUIZ-VARXLESMSA-N
• XLogP: 2.15
• TPSA: 178.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.54
LogP ≤ 5	2.15
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-[[[(2S,3S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl 2-[[[(2S,3S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate (CID 144828720) is cyclohexyl 2-[[[(2S,3S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate.

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

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

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

The InChIKey is KYIYROMWCFEUIZ-VARXLESMSA-N. The full InChI is InChI=1S/C25H35FN3O10P/c1-17(23(33)37-19-9-5-3-6-10-19)28-40(35,39-20-11-7-4-8-12-20)36-16-25(26,18(2)31)38-22(15-30)29-14-13-21(32)27-24(29)34/h4,7-8,11-14,17-19,22,30-31H,3,5-6,9-10,15-16H2,1-2H3,(H,28,35)(H,27,32,34)/t17?,18-,22?,25+,40-/m0/s1.

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

cyclohexyl 2-[[[(2S,3S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 587.54 g/mol, XLogP of 2.15, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[[[(2S,3S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 144828720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).