[(2R,3R,5R)-5-[3-[2-(2-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C17H20FN2O9P — CID 140855177

About [(2R,3R,5R)-5-[3-[2-(2-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3R,5R)-5-[3-[2-(2-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 140855177) has the molecular formula C17H20FN2O9P and a molecular weight of 446.32 g/mol. Its IUPAC name is [(2R,3R,5R)-5-[3-[2-(2-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-5-[3-[2-(2-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 140855177
• Molecular Formula: C17H20FN2O9P
• Molecular Weight: 446.32 g/mol
• Exact Mass: 446.09
• IUPAC Name: [(2R,3R,5R)-5-[3-[2-(2-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)C2O)c(=O)n1CCc1ccccc1F
• InChI: InChI=1S/C17H20FN2O9P/c18-11-4-2-1-3-10(11)5-7-19-13(21)6-8-20(17(19)24)16-15(23)14(22)12(29-16)9-28-30(25,26)27/h1-4,6,8,12,14-16,22-23H,5,7,9H2,(H2,25,26,27)/t12-,14+,15?,16-/m1/s1
• InChIKey: DRIOIFKLLTUYOD-DJFRYGSHSA-N
• XLogP: -0.88
• TPSA: 160.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.32
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-[3-[2-(2-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3R,5R)-5-[3-[2-(2-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 140855177) is [(2R,3R,5R)-5-[3-[2-(2-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,3R,5R)-5-[3-[2-(2-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3R,5R)-5-[3-[2-(2-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)C2O)c(=O)n1CCc1ccccc1F.

What is the InChIKey of [(2R,3R,5R)-5-[3-[2-(2-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is DRIOIFKLLTUYOD-DJFRYGSHSA-N. The full InChI is InChI=1S/C17H20FN2O9P/c18-11-4-2-1-3-10(11)5-7-19-13(21)6-8-20(17(19)24)16-15(23)14(22)12(29-16)9-28-30(25,26)27/h1-4,6,8,12,14-16,22-23H,5,7,9H2,(H2,25,26,27)/t12-,14+,15?,16-/m1/s1.

What are the key properties of [(2R,3R,5R)-5-[3-[2-(2-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

[(2R,3R,5R)-5-[3-[2-(2-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 446.32 g/mol, XLogP of -0.88, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-5-[3-[2-(2-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 140855177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).