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

C15H19N2O15P3 — CID 25231387

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

[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(4-hydroxyphenyl)phosphinic acid (PubChem CID 25231387) has the molecular formula C15H19N2O15P3 and a molecular weight of 560.24 g/mol. Its IUPAC name is [[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(4-hydroxyphenyl)phosphinic acid.

Molecular Properties

• Compound Name: [[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(4-hydroxyphenyl)phosphinic acid
• PubChem CID: 25231387
• Molecular Formula: C15H19N2O15P3
• Molecular Weight: 560.24 g/mol
• Exact Mass: 560.00
• IUPAC Name: [[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(4-hydroxyphenyl)phosphinic acid
• SMILES: O=c1ccn(C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)c3ccc(O)cc3)C(O)C2O)c(=O)[nH]1
• InChI: InChI=1S/C15H19N2O15P3/c18-8-1-3-9(4-2-8)33(23,24)31-35(27,28)32-34(25,26)29-7-10-12(20)13(21)14(30-10)17-6-5-11(19)16-15(17)22/h1-6,10,12-14,18,20-21H,7H2,(H,23,24)(H,25,26)(H,27,28)(H,16,19,22)
• InChIKey: WTALDYJGACKSSM-UHFFFAOYSA-N
• XLogP: -1.38
• TPSA: 264.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	560.24
LogP ≤ 5	-1.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(4-hydroxyphenyl)phosphinic acid?

The IUPAC name of [[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(4-hydroxyphenyl)phosphinic acid (CID 25231387) is [[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(4-hydroxyphenyl)phosphinic acid.

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

The canonical SMILES for [[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(4-hydroxyphenyl)phosphinic acid is O=c1ccn(C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)c3ccc(O)cc3)C(O)C2O)c(=O)[nH]1.

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

The InChIKey is WTALDYJGACKSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N2O15P3/c18-8-1-3-9(4-2-8)33(23,24)31-35(27,28)32-34(25,26)29-7-10-12(20)13(21)14(30-10)17-6-5-11(19)16-15(17)22/h1-6,10,12-14,18,20-21H,7H2,(H,23,24)(H,25,26)(H,27,28)(H,16,19,22).

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

[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(4-hydroxyphenyl)phosphinic acid has a molecular weight of 560.24 g/mol, XLogP of -1.38, 9 rotatable bonds, 7 hydrogen bond donors, and 13 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-(4-hydroxyphenyl)phosphinic acid is sourced from PubChem (CID 25231387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).