[[(2R,3R,5R)-5-[3-[2-(4-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C17H22FN2O15P3 — CID 140855143

About [[(2R,3R,5R)-5-[3-[2-(4-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,5R)-5-[3-[2-(4-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 140855143) has the molecular formula C17H22FN2O15P3 and a molecular weight of 606.28 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-[3-[2-(4-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-[3-[2-(4-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 140855143
• Molecular Formula: C17H22FN2O15P3
• Molecular Weight: 606.28 g/mol
• Exact Mass: 606.02
• IUPAC Name: [[(2R,3R,5R)-5-[3-[2-(4-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C2O)c(=O)n1CCc1ccc(F)cc1
• InChI: InChI=1S/C17H22FN2O15P3/c18-11-3-1-10(2-4-11)5-7-19-13(21)6-8-20(17(19)24)16-15(23)14(22)12(33-16)9-32-37(28,29)35-38(30,31)34-36(25,26)27/h1-4,6,8,12,14-16,22-23H,5,7,9H2,(H,28,29)(H,30,31)(H2,25,26,27)/t12-,14+,15?,16-/m1/s1
• InChIKey: KZKSLHIBDJTEFH-DJFRYGSHSA-N
• XLogP: -0.65
• TPSA: 253.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	606.28
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	6
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,3R,5R)-5-[3-[2-(4-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3R,5R)-5-[3-[2-(4-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 140855143) is [[(2R,3R,5R)-5-[3-[2-(4-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2R,3R,5R)-5-[3-[2-(4-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C2O)c(=O)n1CCc1ccc(F)cc1.

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

The InChIKey is KZKSLHIBDJTEFH-DJFRYGSHSA-N. The full InChI is InChI=1S/C17H22FN2O15P3/c18-11-3-1-10(2-4-11)5-7-19-13(21)6-8-20(17(19)24)16-15(23)14(22)12(33-16)9-32-37(28,29)35-38(30,31)34-36(25,26)27/h1-4,6,8,12,14-16,22-23H,5,7,9H2,(H,28,29)(H,30,31)(H2,25,26,27)/t12-,14+,15?,16-/m1/s1.

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

[[(2R,3R,5R)-5-[3-[2-(4-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 606.28 g/mol, XLogP of -0.65, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-5-[3-[2-(4-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 140855143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).