propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H28N3O9P — CID 123446782

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

propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 123446782) has the molecular formula C23H28N3O9P and a molecular weight of 521.46 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 123446782
• Molecular Formula: C23H28N3O9P
• Molecular Weight: 521.46 g/mol
• Exact Mass: 521.16
• IUPAC Name: propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C#CC1C(O)C(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)OC1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C23H28N3O9P/c1-5-17-20(28)18(34-21(17)26-12-11-19(27)24-23(26)30)13-32-36(31,35-16-9-7-6-8-10-16)25-15(4)22(29)33-14(2)3/h1,6-12,14-15,17-18,20-21,28H,13H2,2-4H3,(H,25,31)(H,24,27,30)
• InChIKey: VQNFATWQXGCSJX-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.46
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 123446782) is propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C#CC1C(O)C(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)OC1n1ccc(=O)[nH]c1=O.

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

The InChIKey is VQNFATWQXGCSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N3O9P/c1-5-17-20(28)18(34-21(17)26-12-11-19(27)24-23(26)30)13-32-36(31,35-16-9-7-6-8-10-16)25-15(4)22(29)33-14(2)3/h1,6-12,14-15,17-18,20-21,28H,13H2,2-4H3,(H,25,31)(H,24,27,30).

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

propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 521.46 g/mol, XLogP of 1.18, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123446782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).