propan-2-yl (2S)-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

C22H27FN3O10P — CID 126556472

About propan-2-yl (2S)-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

propan-2-yl (2S)-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 126556472) has the molecular formula C22H27FN3O10P and a molecular weight of 543.44 g/mol. Its IUPAC name is propan-2-yl (2S)-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: propan-2-yl (2S)-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: 126556472
• Molecular Formula: C22H27FN3O10P
• Molecular Weight: 543.44 g/mol
• Exact Mass: 543.14
• IUPAC Name: propan-2-yl (2S)-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(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)OC1[C@]2(O)[C@@](C)(O)[C@H](n3ccc(=O)[nH]c3=O)O[C@]12F
• InChI: InChI=1S/C22H27FN3O10P/c1-12(2)33-16(28)13(3)25-37(32,35-14-8-6-5-7-9-14)36-17-21(31)20(4,30)18(34-22(17,21)23)26-11-10-15(27)24-19(26)29/h5-13,17-18,30-31H,1-4H3,(H,25,32)(H,24,27,29)/t13-,17?,18+,20-,21-,22+,37?/m0/s1
• InChIKey: HRSRCYPFFVITFU-ZCXCFZDZSA-N
• XLogP: 0.73
• TPSA: 178.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.44
LogP ≤ 5	0.73
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 propan-2-yl (2S)-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 propan-2-yl (2S)-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 126556472) is propan-2-yl (2S)-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 propan-2-yl (2S)-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 propan-2-yl (2S)-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(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)OC1[C@]2(O)[C@@](C)(O)[C@H](n3ccc(=O)[nH]c3=O)O[C@]12F.

What is the InChIKey of propan-2-yl (2S)-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 HRSRCYPFFVITFU-ZCXCFZDZSA-N. The full InChI is InChI=1S/C22H27FN3O10P/c1-12(2)33-16(28)13(3)25-37(32,35-14-8-6-5-7-9-14)36-17-21(31)20(4,30)18(34-22(17,21)23)26-11-10-15(27)24-19(26)29/h5-13,17-18,30-31H,1-4H3,(H,25,32)(H,24,27,29)/t13-,17?,18+,20-,21-,22+,37?/m0/s1.

What are the key properties of propan-2-yl (2S)-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?

propan-2-yl (2S)-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 543.44 g/mol, XLogP of 0.73, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-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 126556472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).