propan-2-yl (2R)-2-[[[(2R,3S)-4-ethyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H31FN3O9P — CID 166922759

About propan-2-yl (2R)-2-[[[(2R,3S)-4-ethyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(2R,3S)-4-ethyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 166922759) has the molecular formula C23H31FN3O9P and a molecular weight of 543.49 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3S)-4-ethyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2R,3S)-4-ethyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 166922759
• Molecular Formula: C23H31FN3O9P
• Molecular Weight: 543.49 g/mol
• Exact Mass: 543.18
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R,3S)-4-ethyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCC1C(n2cc(F)c(=O)[nH]c2=O)O[C@H](COP(=O)(N[C@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@H]1O
• InChI: InChI=1S/C23H31FN3O9P/c1-5-16-19(28)18(35-21(16)27-11-17(24)20(29)25-23(27)31)12-33-37(32,36-15-9-7-6-8-10-15)26-14(4)22(30)34-13(2)3/h6-11,13-14,16,18-19,21,28H,5,12H2,1-4H3,(H,26,32)(H,25,29,31)/t14-,16?,18-,19+,21?,37?/m1/s1
• InChIKey: RCRNNYGXWOAIIE-UKVAQZHTSA-N
• XLogP: 2.09
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.49
LogP ≤ 5	2.09
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 (2R)-2-[[[(2R,3S)-4-ethyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3S)-4-ethyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 166922759) is propan-2-yl (2R)-2-[[[(2R,3S)-4-ethyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3S)-4-ethyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCC1C(n2cc(F)c(=O)[nH]c2=O)O[C@H](COP(=O)(N[C@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@H]1O.

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

The InChIKey is RCRNNYGXWOAIIE-UKVAQZHTSA-N. The full InChI is InChI=1S/C23H31FN3O9P/c1-5-16-19(28)18(35-21(16)27-11-17(24)20(29)25-23(27)31)12-33-37(32,36-15-9-7-6-8-10-15)26-14(4)22(30)34-13(2)3/h6-11,13-14,16,18-19,21,28H,5,12H2,1-4H3,(H,26,32)(H,25,29,31)/t14-,16?,18-,19+,21?,37?/m1/s1.

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

propan-2-yl (2R)-2-[[[(2R,3S)-4-ethyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 543.49 g/mol, XLogP of 2.09, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2R,3S)-4-ethyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166922759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).