propan-2-yl (2S)-2-[[[(2S,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H26F2N3O8PS — CID 163859272

About propan-2-yl (2S)-2-[[[(2S,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2S,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 163859272) has the molecular formula C23H26F2N3O8PS and a molecular weight of 573.51 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 163859272
• Molecular Formula: C23H26F2N3O8PS
• Molecular Weight: 573.51 g/mol
• Exact Mass: 573.11
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C#CC1(F)C(O)[C@@](F)(COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc(=S)[nH]c1=O
• InChI: InChI=1S/C23H26F2N3O8PS/c1-5-22(24)19(30)23(25,35-20(22)28-12-11-17(38)26-21(28)31)13-33-37(32,36-16-9-7-6-8-10-16)27-15(4)18(29)34-14(2)3/h1,6-12,14-15,19-20,30H,13H2,2-4H3,(H,27,32)(H,26,31,38)/t15-,19?,20+,22?,23+,37?/m0/s1
• InChIKey: PBBOBIWWNFYGFU-PWCVRQABSA-N
• XLogP: 2.94
• TPSA: 141.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.51
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2S,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 163859272) is propan-2-yl (2S)-2-[[[(2S,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2S,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C#CC1(F)C(O)[C@@](F)(COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc(=S)[nH]c1=O.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2S,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is PBBOBIWWNFYGFU-PWCVRQABSA-N. The full InChI is InChI=1S/C23H26F2N3O8PS/c1-5-22(24)19(30)23(25,35-20(22)28-12-11-17(38)26-21(28)31)13-33-37(32,36-16-9-7-6-8-10-16)27-15(4)18(29)34-14(2)3/h1,6-12,14-15,19-20,30H,13H2,2-4H3,(H,27,32)(H,26,31,38)/t15-,19?,20+,22?,23+,37?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2S,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2S,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 573.51 g/mol, XLogP of 2.94, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2S,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 163859272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).