5-(2,4-dioxopyrimidin-1-yl)pentyl-[5-(2,4-dioxopyrimidin-1-yl)pentyl-hydroxyphosphoryl]oxyphosphinic acid

C18H28N4O9P2 — CID 91326769

About 5-(2,4-dioxopyrimidin-1-yl)pentyl-[5-(2,4-dioxopyrimidin-1-yl)pentyl-hydroxyphosphoryl]oxyphosphinic acid

5-(2,4-dioxopyrimidin-1-yl)pentyl-[5-(2,4-dioxopyrimidin-1-yl)pentyl-hydroxyphosphoryl]oxyphosphinic acid (PubChem CID 91326769) has the molecular formula C18H28N4O9P2 and a molecular weight of 506.39 g/mol. Its IUPAC name is 5-(2,4-dioxopyrimidin-1-yl)pentyl-[5-(2,4-dioxopyrimidin-1-yl)pentyl-hydroxyphosphoryl]oxyphosphinic acid.

Molecular Properties

• Compound Name: 5-(2,4-dioxopyrimidin-1-yl)pentyl-[5-(2,4-dioxopyrimidin-1-yl)pentyl-hydroxyphosphoryl]oxyphosphinic acid
• PubChem CID: 91326769
• Molecular Formula: C18H28N4O9P2
• Molecular Weight: 506.39 g/mol
• Exact Mass: 506.13
• IUPAC Name: 5-(2,4-dioxopyrimidin-1-yl)pentyl-[5-(2,4-dioxopyrimidin-1-yl)pentyl-hydroxyphosphoryl]oxyphosphinic acid
• SMILES: O=c1ccn(CCCCCP(=O)(O)OP(=O)(O)CCCCCn2ccc(=O)[nH]c2=O)c(=O)[nH]1
• InChI: InChI=1S/C18H28N4O9P2/c23-15-7-11-21(17(25)19-15)9-3-1-5-13-32(27,28)31-33(29,30)14-6-2-4-10-22-12-8-16(24)20-18(22)26/h7-8,11-12H,1-6,9-10,13-14H2,(H,27,28)(H,29,30)(H,19,23,25)(H,20,24,26)
• InChIKey: ZPKFEWJQOXFOBT-UHFFFAOYSA-N
• XLogP: 0.81
• TPSA: 193.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.39
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dioxopyrimidin-1-yl)pentyl-[5-(2,4-dioxopyrimidin-1-yl)pentyl-hydroxyphosphoryl]oxyphosphinic acid?

The IUPAC name of 5-(2,4-dioxopyrimidin-1-yl)pentyl-[5-(2,4-dioxopyrimidin-1-yl)pentyl-hydroxyphosphoryl]oxyphosphinic acid (CID 91326769) is 5-(2,4-dioxopyrimidin-1-yl)pentyl-[5-(2,4-dioxopyrimidin-1-yl)pentyl-hydroxyphosphoryl]oxyphosphinic acid.

What is the SMILES notation for 5-(2,4-dioxopyrimidin-1-yl)pentyl-[5-(2,4-dioxopyrimidin-1-yl)pentyl-hydroxyphosphoryl]oxyphosphinic acid?

The canonical SMILES for 5-(2,4-dioxopyrimidin-1-yl)pentyl-[5-(2,4-dioxopyrimidin-1-yl)pentyl-hydroxyphosphoryl]oxyphosphinic acid is O=c1ccn(CCCCCP(=O)(O)OP(=O)(O)CCCCCn2ccc(=O)[nH]c2=O)c(=O)[nH]1.

What is the InChIKey of 5-(2,4-dioxopyrimidin-1-yl)pentyl-[5-(2,4-dioxopyrimidin-1-yl)pentyl-hydroxyphosphoryl]oxyphosphinic acid?

The InChIKey is ZPKFEWJQOXFOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O9P2/c23-15-7-11-21(17(25)19-15)9-3-1-5-13-32(27,28)31-33(29,30)14-6-2-4-10-22-12-8-16(24)20-18(22)26/h7-8,11-12H,1-6,9-10,13-14H2,(H,27,28)(H,29,30)(H,19,23,25)(H,20,24,26).

What are the key properties of 5-(2,4-dioxopyrimidin-1-yl)pentyl-[5-(2,4-dioxopyrimidin-1-yl)pentyl-hydroxyphosphoryl]oxyphosphinic acid?

5-(2,4-dioxopyrimidin-1-yl)pentyl-[5-(2,4-dioxopyrimidin-1-yl)pentyl-hydroxyphosphoryl]oxyphosphinic acid has a molecular weight of 506.39 g/mol, XLogP of 0.81, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-dioxopyrimidin-1-yl)pentyl-[5-(2,4-dioxopyrimidin-1-yl)pentyl-hydroxyphosphoryl]oxyphosphinic acid is sourced from PubChem (CID 91326769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).