propan-2-yl (2S)-2-[[2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate

C23H31FN3O10P — CID 125181396

About propan-2-yl (2S)-2-[[2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 125181396) has the molecular formula C23H31FN3O10P and a molecular weight of 559.48 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 125181396
• Molecular Formula: C23H31FN3O10P
• Molecular Weight: 559.48 g/mol
• Exact Mass: 559.17
• IUPAC Name: propan-2-yl (2S)-2-[[2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@@](=O)(OCC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C23H31FN3O10P/c1-14(2)35-18(29)15(3)26-38(33,37-16-8-6-5-7-9-16)34-13-11-23(24)19(30)22(4,32)20(36-23)27-12-10-17(28)25-21(27)31/h5-10,12,14-15,19-20,30,32H,11,13H2,1-4H3,(H,26,33)(H,25,28,31)/t15-,19-,20+,22+,23+,38+/m0/s1
• InChIKey: SJRRUYALNGAWON-QATPPUQLSA-N
• XLogP: 1.37
• TPSA: 178.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.48
LogP ≤ 5	1.37
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-[[2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate (CID 125181396) is propan-2-yl (2S)-2-[[2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@@](=O)(OCC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1.

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

The InChIKey is SJRRUYALNGAWON-QATPPUQLSA-N. The full InChI is InChI=1S/C23H31FN3O10P/c1-14(2)35-18(29)15(3)26-38(33,37-16-8-6-5-7-9-16)34-13-11-23(24)19(30)22(4,32)20(36-23)27-12-10-17(28)25-21(27)31/h5-10,12,14-15,19-20,30,32H,11,13H2,1-4H3,(H,26,33)(H,25,28,31)/t15-,19-,20+,22+,23+,38+/m0/s1.

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

propan-2-yl (2S)-2-[[2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 559.48 g/mol, XLogP of 1.37, 11 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-[[2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 125181396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).