[[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-octylphosphinic acid

C17H32N2O17P4 — CID 21059441

About [[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-octylphosphinic acid

[[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-octylphosphinic acid (PubChem CID 21059441) has the molecular formula C17H32N2O17P4 and a molecular weight of 660.34 g/mol. Its IUPAC name is [[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-octylphosphinic acid.

Molecular Properties

• Compound Name: [[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-octylphosphinic acid
• PubChem CID: 21059441
• Molecular Formula: C17H32N2O17P4
• Molecular Weight: 660.34 g/mol
• Exact Mass: 660.07
• IUPAC Name: [[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-octylphosphinic acid
• SMILES: CCCCCCCCP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O
• InChI: InChI=1S/C17H32N2O17P4/c1-2-3-4-5-6-7-10-37(24,25)34-39(28,29)36-40(30,31)35-38(26,27)32-11-12-14(21)15(22)16(33-12)19-9-8-13(20)18-17(19)23/h8-9,12,14-16,21-22H,2-7,10-11H2,1H3,(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,18,20,23)
• InChIKey: STAWDPIZJJMGLZ-UHFFFAOYSA-N
• XLogP: 1.07
• TPSA: 290.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.34
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-octylphosphinic acid?

The IUPAC name of [[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-octylphosphinic acid (CID 21059441) is [[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-octylphosphinic acid.

What is the SMILES notation for [[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-octylphosphinic acid?

The canonical SMILES for [[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-octylphosphinic acid is CCCCCCCCP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O.

What is the InChIKey of [[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-octylphosphinic acid?

The InChIKey is STAWDPIZJJMGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O17P4/c1-2-3-4-5-6-7-10-37(24,25)34-39(28,29)36-40(30,31)35-38(26,27)32-11-12-14(21)15(22)16(33-12)19-9-8-13(20)18-17(19)23/h8-9,12,14-16,21-22H,2-7,10-11H2,1H3,(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,18,20,23).

What are the key properties of [[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-octylphosphinic acid?

[[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-octylphosphinic acid has a molecular weight of 660.34 g/mol, XLogP of 1.07, 17 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-octylphosphinic acid is sourced from PubChem (CID 21059441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).