cyclohexyl 2-[[[(1S,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-1-fluoro-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate

C25H31FN3O10P — CID 129150078

About cyclohexyl 2-[[[(1S,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-1-fluoro-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate

cyclohexyl 2-[[[(1S,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-1-fluoro-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 129150078) has the molecular formula C25H31FN3O10P and a molecular weight of 583.51 g/mol. Its IUPAC name is cyclohexyl 2-[[[(1S,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-1-fluoro-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl 2-[[[(1S,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-1-fluoro-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 129150078
• Molecular Formula: C25H31FN3O10P
• Molecular Weight: 583.51 g/mol
• Exact Mass: 583.17
• IUPAC Name: cyclohexyl 2-[[[(1S,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-1-fluoro-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(N[P@@](=O)(Oc1ccccc1)OC1[C@]2(O)[C@@](C)(O)[C@H](n3ccc(=O)[nH]c3=O)O[C@]12F)C(=O)OC1CCCCC1
• InChI: InChI=1S/C25H31FN3O10P/c1-15(19(31)36-16-9-5-3-6-10-16)28-40(35,38-17-11-7-4-8-12-17)39-20-24(34)23(2,33)21(37-25(20,24)26)29-14-13-18(30)27-22(29)32/h4,7-8,11-16,20-21,33-34H,3,5-6,9-10H2,1-2H3,(H,28,35)(H,27,30,32)/t15?,20?,21-,23+,24+,25-,40-/m1/s1
• InChIKey: DXGDYJYMVAWVBY-IFLBOFBWSA-N
• XLogP: 1.65
• TPSA: 178.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.51
LogP ≤ 5	1.65
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-[[[(1S,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-1-fluoro-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl 2-[[[(1S,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-1-fluoro-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate (CID 129150078) is cyclohexyl 2-[[[(1S,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-1-fluoro-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclohexyl 2-[[[(1S,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-1-fluoro-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclohexyl 2-[[[(1S,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-1-fluoro-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate is CC(N[P@@](=O)(Oc1ccccc1)OC1[C@]2(O)[C@@](C)(O)[C@H](n3ccc(=O)[nH]c3=O)O[C@]12F)C(=O)OC1CCCCC1.

What is the InChIKey of cyclohexyl 2-[[[(1S,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-1-fluoro-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is DXGDYJYMVAWVBY-IFLBOFBWSA-N. The full InChI is InChI=1S/C25H31FN3O10P/c1-15(19(31)36-16-9-5-3-6-10-16)28-40(35,38-17-11-7-4-8-12-17)39-20-24(34)23(2,33)21(37-25(20,24)26)29-14-13-18(30)27-22(29)32/h4,7-8,11-16,20-21,33-34H,3,5-6,9-10H2,1-2H3,(H,28,35)(H,27,30,32)/t15?,20?,21-,23+,24+,25-,40-/m1/s1.

What are the key properties of cyclohexyl 2-[[[(1S,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-1-fluoro-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

cyclohexyl 2-[[[(1S,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-1-fluoro-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 583.51 g/mol, XLogP of 1.65, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[[[(1S,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-1-fluoro-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 129150078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).