[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[(4-ethoxyphenyl)methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate

C25H28N2O14P2 — CID 10312454

About [(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[(4-ethoxyphenyl)methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate

[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[(4-ethoxyphenyl)methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate (PubChem CID 10312454) has the molecular formula C25H28N2O14P2 and a molecular weight of 642.45 g/mol. Its IUPAC name is [(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[(4-ethoxyphenyl)methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[(4-ethoxyphenyl)methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate
• PubChem CID: 10312454
• Molecular Formula: C25H28N2O14P2
• Molecular Weight: 642.45 g/mol
• Exact Mass: 642.10
• IUPAC Name: [(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[(4-ethoxyphenyl)methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate
• SMILES: CCOc1ccc(COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C(OC(=O)c3ccccc3)C2O)cc1
• InChI: InChI=1S/C25H28N2O14P2/c1-2-36-18-10-8-16(9-11-18)14-37-42(32,33)41-43(34,35)38-15-19-21(29)22(40-24(30)17-6-4-3-5-7-17)23(39-19)27-13-12-20(28)26-25(27)31/h3-13,19,21-23,29H,2,14-15H2,1H3,(H,32,33)(H,34,35)(H,26,28,31)/t19-,21?,22?,23-/m1/s1
• InChIKey: QAGHIZARIAQVKI-SDXIKQIGSA-N
• XLogP: 1.87
• TPSA: 222.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.45
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	4
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 [(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[(4-ethoxyphenyl)methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate?

The IUPAC name of [(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[(4-ethoxyphenyl)methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate (CID 10312454) is [(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[(4-ethoxyphenyl)methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate.

What is the SMILES notation for [(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[(4-ethoxyphenyl)methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate?

The canonical SMILES for [(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[(4-ethoxyphenyl)methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate is CCOc1ccc(COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C(OC(=O)c3ccccc3)C2O)cc1.

What is the InChIKey of [(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[(4-ethoxyphenyl)methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate?

The InChIKey is QAGHIZARIAQVKI-SDXIKQIGSA-N. The full InChI is InChI=1S/C25H28N2O14P2/c1-2-36-18-10-8-16(9-11-18)14-37-42(32,33)41-43(34,35)38-15-19-21(29)22(40-24(30)17-6-4-3-5-7-17)23(39-19)27-13-12-20(28)26-25(27)31/h3-13,19,21-23,29H,2,14-15H2,1H3,(H,32,33)(H,34,35)(H,26,28,31)/t19-,21?,22?,23-/m1/s1.

What are the key properties of [(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[(4-ethoxyphenyl)methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate?

[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[(4-ethoxyphenyl)methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate has a molecular weight of 642.45 g/mol, XLogP of 1.87, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[(4-ethoxyphenyl)methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate is sourced from PubChem (CID 10312454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).