2-[(2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxyacetic acid

C23H28FN2O10P — CID 160858844

About 2-[(2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxyacetic acid

2-[(2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxyacetic acid (PubChem CID 160858844) has the molecular formula C23H28FN2O10P and a molecular weight of 542.45 g/mol. Its IUPAC name is 2-[(2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxyacetic acid
• PubChem CID: 160858844
• Molecular Formula: C23H28FN2O10P
• Molecular Weight: 542.45 g/mol
• Exact Mass: 542.15
• IUPAC Name: 2-[(2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxyacetic acid
• SMILES: C=C1C=CN([C@@H]2O[C@H](COP(=O)(N[C@@H](C)C(=O)OCC(=O)O)Oc3ccccc3)[C@@H](O)[C@@]2(C)F)C(=O)C1
• InChI: InChI=1S/C23H28FN2O10P/c1-14-9-10-26(18(27)11-14)22-23(3,24)20(30)17(35-22)12-34-37(32,36-16-7-5-4-6-8-16)25-15(2)21(31)33-13-19(28)29/h4-10,15,17,20,22,30H,1,11-13H2,2-3H3,(H,25,32)(H,28,29)/t15-,17+,20+,22+,23+,37?/m0/s1
• InChIKey: HJECUNXYKKNWAZ-HVJLGXQQSA-N
• XLogP: 1.91
• TPSA: 160.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.45
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxyacetic acid?

The IUPAC name of 2-[(2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxyacetic acid (CID 160858844) is 2-[(2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxyacetic acid.

What is the SMILES notation for 2-[(2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxyacetic acid?

The canonical SMILES for 2-[(2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxyacetic acid is C=C1C=CN([C@@H]2O[C@H](COP(=O)(N[C@@H](C)C(=O)OCC(=O)O)Oc3ccccc3)[C@@H](O)[C@@]2(C)F)C(=O)C1.

What is the InChIKey of 2-[(2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxyacetic acid?

The InChIKey is HJECUNXYKKNWAZ-HVJLGXQQSA-N. The full InChI is InChI=1S/C23H28FN2O10P/c1-14-9-10-26(18(27)11-14)22-23(3,24)20(30)17(35-22)12-34-37(32,36-16-7-5-4-6-8-16)25-15(2)21(31)33-13-19(28)29/h4-10,15,17,20,22,30H,1,11-13H2,2-3H3,(H,25,32)(H,28,29)/t15-,17+,20+,22+,23+,37?/m0/s1.

What are the key properties of 2-[(2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxyacetic acid?

2-[(2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxyacetic acid has a molecular weight of 542.45 g/mol, XLogP of 1.91, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxyacetic acid is sourced from PubChem (CID 160858844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).