[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl phosphate;bis(triethylazanium)

C22H45N4O9P — CID 155889294

About [5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl phosphate;bis(triethylazanium)

[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl phosphate;bis(triethylazanium) (PubChem CID 155889294) has the molecular formula C22H45N4O9P and a molecular weight of 540.60 g/mol. Its IUPAC name is [5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl phosphate;bis(triethylazanium).

Molecular Properties

• Compound Name: [5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl phosphate;bis(triethylazanium)
• PubChem CID: 155889294
• Molecular Formula: C22H45N4O9P
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.29
• IUPAC Name: [5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl phosphate;bis(triethylazanium)
• SMILES: CC[NH+](CC)CC.CC[NH+](CC)CC.COC1C(O)C(COP(=O)([O-])[O-])OC1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C10H15N2O9P.2C6H15N/c1-19-8-7(14)5(4-20-22(16,17)18)21-9(8)12-3-2-6(13)11-10(12)15;2*1-4-7(5-2)6-3/h2-3,5,7-9,14H,4H2,1H3,(H,11,13,15)(H2,16,17,18);2*4-6H2,1-3H3
• InChIKey: CFBKPEZENKPXPD-UHFFFAOYSA-N
• XLogP: -3.48
• TPSA: 174.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	-3.48
H-Bond Donors ≤ 5	4
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 [5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl phosphate;bis(triethylazanium)?

The IUPAC name of [5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl phosphate;bis(triethylazanium) (CID 155889294) is [5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl phosphate;bis(triethylazanium).

What is the SMILES notation for [5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl phosphate;bis(triethylazanium)?

The canonical SMILES for [5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl phosphate;bis(triethylazanium) is CC[NH+](CC)CC.CC[NH+](CC)CC.COC1C(O)C(COP(=O)([O-])[O-])OC1n1ccc(=O)[nH]c1=O.

What is the InChIKey of [5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl phosphate;bis(triethylazanium)?

The InChIKey is CFBKPEZENKPXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N2O9P.2C6H15N/c1-19-8-7(14)5(4-20-22(16,17)18)21-9(8)12-3-2-6(13)11-10(12)15;2*1-4-7(5-2)6-3/h2-3,5,7-9,14H,4H2,1H3,(H,11,13,15)(H2,16,17,18);2*4-6H2,1-3H3.

What are the key properties of [5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl phosphate;bis(triethylazanium)?

[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl phosphate;bis(triethylazanium) has a molecular weight of 540.60 g/mol, XLogP of -3.48, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl phosphate;bis(triethylazanium) is sourced from PubChem (CID 155889294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).