cyclobutyl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C22H28N3O9P — CID 25261881

About cyclobutyl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

cyclobutyl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 25261881) has the molecular formula C22H28N3O9P and a molecular weight of 509.45 g/mol. Its IUPAC name is cyclobutyl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclobutyl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 25261881
• Molecular Formula: C22H28N3O9P
• Molecular Weight: 509.45 g/mol
• Exact Mass: 509.16
• IUPAC Name: cyclobutyl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: Cc1cn([C@H]2CO[C@@H](COP(=O)(NC(C)C(=O)OC3CCC3)Oc3ccccc3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C22H28N3O9P/c1-14-11-25(22(28)23-20(14)26)18-12-30-19(33-18)13-31-35(29,34-17-7-4-3-5-8-17)24-15(2)21(27)32-16-9-6-10-16/h3-5,7-8,11,15-16,18-19H,6,9-10,12-13H2,1-2H3,(H,24,29)(H,23,26,28)/t15?,18-,19-,35?/m1/s1
• InChIKey: ICERXFGXKVAEQN-GJAZPJGWSA-N
• XLogP: 1.99
• TPSA: 147.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.45
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
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 cyclobutyl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclobutyl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 25261881) is cyclobutyl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclobutyl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclobutyl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is Cc1cn([C@H]2CO[C@@H](COP(=O)(NC(C)C(=O)OC3CCC3)Oc3ccccc3)O2)c(=O)[nH]c1=O.

What is the InChIKey of cyclobutyl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is ICERXFGXKVAEQN-GJAZPJGWSA-N. The full InChI is InChI=1S/C22H28N3O9P/c1-14-11-25(22(28)23-20(14)26)18-12-30-19(33-18)13-31-35(29,34-17-7-4-3-5-8-17)24-15(2)21(27)32-16-9-6-10-16/h3-5,7-8,11,15-16,18-19H,6,9-10,12-13H2,1-2H3,(H,24,29)(H,23,26,28)/t15?,18-,19-,35?/m1/s1.

What are the key properties of cyclobutyl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

cyclobutyl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 509.45 g/mol, XLogP of 1.99, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 25261881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).