[[[(2R,3S,4R,5R)-5-[2,4-dioxo-5-(3-phenylprop-1-ynyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenylphosphinic acid

C24H25N2O14P3 — CID 25232074

About [[[(2R,3S,4R,5R)-5-[2,4-dioxo-5-(3-phenylprop-1-ynyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenylphosphinic acid

[[[(2R,3S,4R,5R)-5-[2,4-dioxo-5-(3-phenylprop-1-ynyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenylphosphinic acid (PubChem CID 25232074) has the molecular formula C24H25N2O14P3 and a molecular weight of 658.39 g/mol. Its IUPAC name is [[[(2R,3S,4R,5R)-5-[2,4-dioxo-5-(3-phenylprop-1-ynyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenylphosphinic acid.

Molecular Properties

• Compound Name: [[[(2R,3S,4R,5R)-5-[2,4-dioxo-5-(3-phenylprop-1-ynyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenylphosphinic acid
• PubChem CID: 25232074
• Molecular Formula: C24H25N2O14P3
• Molecular Weight: 658.39 g/mol
• Exact Mass: 658.05
• IUPAC Name: [[[(2R,3S,4R,5R)-5-[2,4-dioxo-5-(3-phenylprop-1-ynyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenylphosphinic acid
• SMILES: O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)c3ccccc3)[C@@H](O)[C@H]2O)cc1C#CCc1ccccc1
• InChI: InChI=1S/C24H25N2O14P3/c27-20-19(15-37-42(33,34)40-43(35,36)39-41(31,32)18-12-5-2-6-13-18)38-23(21(20)28)26-14-17(22(29)25-24(26)30)11-7-10-16-8-3-1-4-9-16/h1-6,8-9,12-14,19-21,23,27-28H,10,15H2,(H,31,32)(H,33,34)(H,35,36)(H,25,29,30)/t19-,20-,21-,23-/m1/s1
• InChIKey: JZSCBGXIFHVXOP-YYTDSSBASA-N
• XLogP: 0.51
• TPSA: 244.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.39
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[[(2R,3S,4R,5R)-5-[2,4-dioxo-5-(3-phenylprop-1-ynyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenylphosphinic acid?

The IUPAC name of [[[(2R,3S,4R,5R)-5-[2,4-dioxo-5-(3-phenylprop-1-ynyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenylphosphinic acid (CID 25232074) is [[[(2R,3S,4R,5R)-5-[2,4-dioxo-5-(3-phenylprop-1-ynyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenylphosphinic acid.

What is the SMILES notation for [[[(2R,3S,4R,5R)-5-[2,4-dioxo-5-(3-phenylprop-1-ynyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenylphosphinic acid?

The canonical SMILES for [[[(2R,3S,4R,5R)-5-[2,4-dioxo-5-(3-phenylprop-1-ynyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenylphosphinic acid is O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)c3ccccc3)[C@@H](O)[C@H]2O)cc1C#CCc1ccccc1.

What is the InChIKey of [[[(2R,3S,4R,5R)-5-[2,4-dioxo-5-(3-phenylprop-1-ynyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenylphosphinic acid?

The InChIKey is JZSCBGXIFHVXOP-YYTDSSBASA-N. The full InChI is InChI=1S/C24H25N2O14P3/c27-20-19(15-37-42(33,34)40-43(35,36)39-41(31,32)18-12-5-2-6-13-18)38-23(21(20)28)26-14-17(22(29)25-24(26)30)11-7-10-16-8-3-1-4-9-16/h1-6,8-9,12-14,19-21,23,27-28H,10,15H2,(H,31,32)(H,33,34)(H,35,36)(H,25,29,30)/t19-,20-,21-,23-/m1/s1.

What are the key properties of [[[(2R,3S,4R,5R)-5-[2,4-dioxo-5-(3-phenylprop-1-ynyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenylphosphinic acid?

[[[(2R,3S,4R,5R)-5-[2,4-dioxo-5-(3-phenylprop-1-ynyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenylphosphinic acid has a molecular weight of 658.39 g/mol, XLogP of 0.51, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2R,3S,4R,5R)-5-[2,4-dioxo-5-(3-phenylprop-1-ynyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenylphosphinic acid is sourced from PubChem (CID 25232074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).