ethyl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C22H28N3O9P — CID 90972494

About ethyl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate

ethyl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 90972494) has the molecular formula C22H28N3O9P and a molecular weight of 509.45 g/mol. Its IUPAC name is ethyl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 90972494
• Molecular Formula: C22H28N3O9P
• Molecular Weight: 509.45 g/mol
• Exact Mass: 509.16
• IUPAC Name: ethyl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C2(CC2)C1O)Oc1ccccc1
• InChI: InChI=1S/C22H28N3O9P/c1-3-31-19(28)14(2)24-35(30,34-15-7-5-4-6-8-15)32-13-16-18(27)22(10-11-22)20(33-16)25-12-9-17(26)23-21(25)29/h4-9,12,14,16,18,20,27H,3,10-11,13H2,1-2H3,(H,24,30)(H,23,26,29)
• InChIKey: DUHJGDCYINEKJZ-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• 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	1.32
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 ethyl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 90972494) is ethyl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for ethyl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for ethyl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C2(CC2)C1O)Oc1ccccc1.

What is the InChIKey of ethyl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is DUHJGDCYINEKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N3O9P/c1-3-31-19(28)14(2)24-35(30,34-15-7-5-4-6-8-15)32-13-16-18(27)22(10-11-22)20(33-16)25-12-9-17(26)23-21(25)29/h4-9,12,14,16,18,20,27H,3,10-11,13H2,1-2H3,(H,24,30)(H,23,26,29).

What are the key properties of ethyl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

ethyl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 509.45 g/mol, XLogP of 1.32, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90972494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).