[(2R,3S,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-3-hydroxyoxolan-2-yl]methyl 2-[13-(4-fluorophenyl)tridecylsulfanyl]ethyl hydrogen phosphate

C31H47F2N2O8PS — CID 162744347

About [(2R,3S,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-3-hydroxyoxolan-2-yl]methyl 2-[13-(4-fluorophenyl)tridecylsulfanyl]ethyl hydrogen phosphate

[(2R,3S,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-3-hydroxyoxolan-2-yl]methyl 2-[13-(4-fluorophenyl)tridecylsulfanyl]ethyl hydrogen phosphate (PubChem CID 162744347) has the molecular formula C31H47F2N2O8PS and a molecular weight of 676.76 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-3-hydroxyoxolan-2-yl]methyl 2-[13-(4-fluorophenyl)tridecylsulfanyl]ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-3-hydroxyoxolan-2-yl]methyl 2-[13-(4-fluorophenyl)tridecylsulfanyl]ethyl hydrogen phosphate
• PubChem CID: 162744347
• Molecular Formula: C31H47F2N2O8PS
• Molecular Weight: 676.76 g/mol
• Exact Mass: 676.28
• IUPAC Name: [(2R,3S,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-3-hydroxyoxolan-2-yl]methyl 2-[13-(4-fluorophenyl)tridecylsulfanyl]ethyl hydrogen phosphate
• SMILES: O=c1[nH]c(=O)n(C[C@H]2C[C@H](O)[C@@H](COP(=O)(O)OCCSCCCCCCCCCCCCCc3ccc(F)cc3)O2)cc1F
• InChI: InChI=1S/C31H47F2N2O8PS/c32-25-15-13-24(14-16-25)12-10-8-6-4-2-1-3-5-7-9-11-18-45-19-17-41-44(39,40)42-23-29-28(36)20-26(43-29)21-35-22-27(33)30(37)34-31(35)38/h13-16,22,26,28-29,36H,1-12,17-21,23H2,(H,39,40)(H,34,37,38)/t26-,28+,29-/m1/s1
• InChIKey: JDIOFVAELXFUAG-XNFLFYSQSA-N
• XLogP: 5.73
• TPSA: 140.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.76
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-3-hydroxyoxolan-2-yl]methyl 2-[13-(4-fluorophenyl)tridecylsulfanyl]ethyl hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-3-hydroxyoxolan-2-yl]methyl 2-[13-(4-fluorophenyl)tridecylsulfanyl]ethyl hydrogen phosphate (CID 162744347) is [(2R,3S,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-3-hydroxyoxolan-2-yl]methyl 2-[13-(4-fluorophenyl)tridecylsulfanyl]ethyl hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-3-hydroxyoxolan-2-yl]methyl 2-[13-(4-fluorophenyl)tridecylsulfanyl]ethyl hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-3-hydroxyoxolan-2-yl]methyl 2-[13-(4-fluorophenyl)tridecylsulfanyl]ethyl hydrogen phosphate is O=c1[nH]c(=O)n(C[C@H]2C[C@H](O)[C@@H](COP(=O)(O)OCCSCCCCCCCCCCCCCc3ccc(F)cc3)O2)cc1F.

What is the InChIKey of [(2R,3S,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-3-hydroxyoxolan-2-yl]methyl 2-[13-(4-fluorophenyl)tridecylsulfanyl]ethyl hydrogen phosphate?

The InChIKey is JDIOFVAELXFUAG-XNFLFYSQSA-N. The full InChI is InChI=1S/C31H47F2N2O8PS/c32-25-15-13-24(14-16-25)12-10-8-6-4-2-1-3-5-7-9-11-18-45-19-17-41-44(39,40)42-23-29-28(36)20-26(43-29)21-35-22-27(33)30(37)34-31(35)38/h13-16,22,26,28-29,36H,1-12,17-21,23H2,(H,39,40)(H,34,37,38)/t26-,28+,29-/m1/s1.

What are the key properties of [(2R,3S,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-3-hydroxyoxolan-2-yl]methyl 2-[13-(4-fluorophenyl)tridecylsulfanyl]ethyl hydrogen phosphate?

[(2R,3S,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-3-hydroxyoxolan-2-yl]methyl 2-[13-(4-fluorophenyl)tridecylsulfanyl]ethyl hydrogen phosphate has a molecular weight of 676.76 g/mol, XLogP of 5.73, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-3-hydroxyoxolan-2-yl]methyl 2-[13-(4-fluorophenyl)tridecylsulfanyl]ethyl hydrogen phosphate is sourced from PubChem (CID 162744347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).