propan-2-yl 2-[[[3-(4-amino-2-oxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate

C23H26FN4O8P — CID 123835000

About propan-2-yl 2-[[[3-(4-amino-2-oxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[3-(4-amino-2-oxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 123835000) has the molecular formula C23H26FN4O8P and a molecular weight of 536.45 g/mol. Its IUPAC name is propan-2-yl 2-[[[3-(4-amino-2-oxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[3-(4-amino-2-oxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 123835000
• Molecular Formula: C23H26FN4O8P
• Molecular Weight: 536.45 g/mol
• Exact Mass: 536.15
• IUPAC Name: propan-2-yl 2-[[[3-(4-amino-2-oxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C#CC12OC(n3ccc(N)nc3=O)C(F)C1(O)C2OP(=O)(NC(C)C(=O)OC(C)C)Oc1ccccc1
• InChI: InChI=1S/C23H26FN4O8P/c1-5-22-20(23(22,31)17(24)18(34-22)28-12-11-16(25)26-21(28)30)36-37(32,35-15-9-7-6-8-10-15)27-14(4)19(29)33-13(2)3/h1,6-14,17-18,20,31H,2-4H3,(H,27,32)(H2,25,26,30)
• InChIKey: WRDMYGUFILVGGK-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 164.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.45
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[3-(4-amino-2-oxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[3-(4-amino-2-oxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate (CID 123835000) is propan-2-yl 2-[[[3-(4-amino-2-oxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[3-(4-amino-2-oxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[3-(4-amino-2-oxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate is C#CC12OC(n3ccc(N)nc3=O)C(F)C1(O)C2OP(=O)(NC(C)C(=O)OC(C)C)Oc1ccccc1.

What is the InChIKey of propan-2-yl 2-[[[3-(4-amino-2-oxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is WRDMYGUFILVGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN4O8P/c1-5-22-20(23(22,31)17(24)18(34-22)28-12-11-16(25)26-21(28)30)36-37(32,35-15-9-7-6-8-10-15)27-14(4)19(29)33-13(2)3/h1,6-14,17-18,20,31H,2-4H3,(H,27,32)(H2,25,26,30).

What are the key properties of propan-2-yl 2-[[[3-(4-amino-2-oxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[3-(4-amino-2-oxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 536.45 g/mol, XLogP of 1.31, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[3-(4-amino-2-oxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123835000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).