propan-2-yl (2S)-2-[[[(2S,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxymethyl-phenoxyphosphoryl]amino]propanoate

C24H33FN3O9P — CID 125154549

About propan-2-yl (2S)-2-[[[(2S,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxymethyl-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2S,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxymethyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 125154549) has the molecular formula C24H33FN3O9P and a molecular weight of 557.51 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxymethyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxymethyl-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 125154549
• Molecular Formula: C24H33FN3O9P
• Molecular Weight: 557.51 g/mol
• Exact Mass: 557.19
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxymethyl-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@](=O)(COC[C@@]1(F)O[C@H](n2ccc(=O)[nH]c2=O)C(C)(C)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C24H33FN3O9P/c1-15(2)35-19(30)16(3)27-38(33,37-17-9-7-6-8-10-17)14-34-13-24(25)20(31)23(4,5)21(36-24)28-12-11-18(29)26-22(28)32/h6-12,15-16,20-21,31H,13-14H2,1-5H3,(H,27,33)(H,26,29,32)/t16-,20-,21-,24+,38-/m0/s1
• InChIKey: RDKOCGVFLJEDRE-GGAAFNPBSA-N
• XLogP: 2.29
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.51
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[[[(2S,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxymethyl-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxymethyl-phenoxyphosphoryl]amino]propanoate (CID 125154549) is propan-2-yl (2S)-2-[[[(2S,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxymethyl-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2S,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxymethyl-phenoxyphosphoryl]amino]propanoate?

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

What is the InChIKey of propan-2-yl (2S)-2-[[[(2S,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxymethyl-phenoxyphosphoryl]amino]propanoate?

The InChIKey is RDKOCGVFLJEDRE-GGAAFNPBSA-N. The full InChI is InChI=1S/C24H33FN3O9P/c1-15(2)35-19(30)16(3)27-38(33,37-17-9-7-6-8-10-17)14-34-13-24(25)20(31)23(4,5)21(36-24)28-12-11-18(29)26-22(28)32/h6-12,15-16,20-21,31H,13-14H2,1-5H3,(H,27,33)(H,26,29,32)/t16-,20-,21-,24+,38-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2S,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxymethyl-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2S,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxymethyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 557.51 g/mol, XLogP of 2.29, 11 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,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxymethyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 125154549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).