[(2R,3S,5R)-5-(3-acetyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 8-phenyloct-3-ynyl hydrogen phosphate

C25H30FN2O9P — CID 70466571

About [(2R,3S,5R)-5-(3-acetyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 8-phenyloct-3-ynyl hydrogen phosphate

[(2R,3S,5R)-5-(3-acetyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 8-phenyloct-3-ynyl hydrogen phosphate (PubChem CID 70466571) has the molecular formula C25H30FN2O9P and a molecular weight of 552.49 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(3-acetyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 8-phenyloct-3-ynyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(3-acetyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 8-phenyloct-3-ynyl hydrogen phosphate
• PubChem CID: 70466571
• Molecular Formula: C25H30FN2O9P
• Molecular Weight: 552.49 g/mol
• Exact Mass: 552.17
• IUPAC Name: [(2R,3S,5R)-5-(3-acetyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 8-phenyloct-3-ynyl hydrogen phosphate
• SMILES: CC(=O)n1c(=O)c(F)cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OCCC#CCCCCc3ccccc3)O2)c1=O
• InChI: InChI=1S/C25H30FN2O9P/c1-18(29)28-24(31)20(26)16-27(25(28)32)23-15-21(30)22(37-23)17-36-38(33,34)35-14-10-5-3-2-4-7-11-19-12-8-6-9-13-19/h6,8-9,12-13,16,21-23,30H,2,4,7,10-11,14-15,17H2,1H3,(H,33,34)/t21-,22+,23+/m0/s1
• InChIKey: FLYVPLXUWAWGAU-YTFSRNRJSA-N
• XLogP: 2.40
• TPSA: 146.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.49
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(3-acetyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 8-phenyloct-3-ynyl hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-(3-acetyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 8-phenyloct-3-ynyl hydrogen phosphate (CID 70466571) is [(2R,3S,5R)-5-(3-acetyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 8-phenyloct-3-ynyl hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-(3-acetyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 8-phenyloct-3-ynyl hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-5-(3-acetyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 8-phenyloct-3-ynyl hydrogen phosphate is CC(=O)n1c(=O)c(F)cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OCCC#CCCCCc3ccccc3)O2)c1=O.

What is the InChIKey of [(2R,3S,5R)-5-(3-acetyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 8-phenyloct-3-ynyl hydrogen phosphate?

The InChIKey is FLYVPLXUWAWGAU-YTFSRNRJSA-N. The full InChI is InChI=1S/C25H30FN2O9P/c1-18(29)28-24(31)20(26)16-27(25(28)32)23-15-21(30)22(37-23)17-36-38(33,34)35-14-10-5-3-2-4-7-11-19-12-8-6-9-13-19/h6,8-9,12-13,16,21-23,30H,2,4,7,10-11,14-15,17H2,1H3,(H,33,34)/t21-,22+,23+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(3-acetyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 8-phenyloct-3-ynyl hydrogen phosphate?

[(2R,3S,5R)-5-(3-acetyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 8-phenyloct-3-ynyl hydrogen phosphate has a molecular weight of 552.49 g/mol, XLogP of 2.40, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(3-acetyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 8-phenyloct-3-ynyl hydrogen phosphate is sourced from PubChem (CID 70466571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).