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

C24H33FN3O9P — CID 144683657

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

propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(4-ethoxy-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 144683657) has the molecular formula C24H33FN3O9P and a molecular weight of 557.51 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(4-ethoxy-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(4-ethoxy-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 144683657
• Molecular Formula: C24H33FN3O9P
• Molecular Weight: 557.51 g/mol
• Exact Mass: 557.19
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(4-ethoxy-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOc1ccn([C@@H]2O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@H](O)C2(C)F)c(=O)n1
• InChI: InChI=1S/C24H33FN3O9P/c1-6-33-19-12-13-28(23(31)26-19)22-24(5,25)20(29)18(36-22)14-34-38(32,37-17-10-8-7-9-11-17)27-16(4)21(30)35-15(2)3/h7-13,15-16,18,20,22,29H,6,14H2,1-5H3,(H,27,32)/t16-,18+,20-,22+,24?,38?/m0/s1
• InChIKey: UBOSXASUTQZWRQ-NDCQSQSTSA-N
• XLogP: 2.76
• TPSA: 147.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.51
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
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-[[[(2R,3S,5R)-5-(4-ethoxy-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(4-ethoxy-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 144683657) is propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(4-ethoxy-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(4-ethoxy-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOc1ccn([C@@H]2O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@H](O)C2(C)F)c(=O)n1.

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

The InChIKey is UBOSXASUTQZWRQ-NDCQSQSTSA-N. The full InChI is InChI=1S/C24H33FN3O9P/c1-6-33-19-12-13-28(23(31)26-19)22-24(5,25)20(29)18(36-22)14-34-38(32,37-17-10-8-7-9-11-17)27-16(4)21(30)35-15(2)3/h7-13,15-16,18,20,22,29H,6,14H2,1-5H3,(H,27,32)/t16-,18+,20-,22+,24?,38?/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(4-ethoxy-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 557.51 g/mol, XLogP of 2.76, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(4-ethoxy-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 144683657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).