[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[12-(4-fluorophenyl)dodecylsulfanyl]ethyl hydrogen phosphate

C29H43F2N2O8PS — CID 162744633

About [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[12-(4-fluorophenyl)dodecylsulfanyl]ethyl hydrogen phosphate

[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[12-(4-fluorophenyl)dodecylsulfanyl]ethyl hydrogen phosphate (PubChem CID 162744633) has the molecular formula C29H43F2N2O8PS and a molecular weight of 648.71 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[12-(4-fluorophenyl)dodecylsulfanyl]ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[12-(4-fluorophenyl)dodecylsulfanyl]ethyl hydrogen phosphate
• PubChem CID: 162744633
• Molecular Formula: C29H43F2N2O8PS
• Molecular Weight: 648.71 g/mol
• Exact Mass: 648.24
• IUPAC Name: [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[12-(4-fluorophenyl)dodecylsulfanyl]ethyl hydrogen phosphate
• SMILES: O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OCCSCCCCCCCCCCCCc3ccc(F)cc3)O2)cc1F
• InChI: InChI=1S/C29H43F2N2O8PS/c30-23-14-12-22(13-15-23)11-9-7-5-3-1-2-4-6-8-10-17-43-18-16-39-42(37,38)40-21-26-25(34)19-27(41-26)33-20-24(31)28(35)32-29(33)36/h12-15,20,25-27,34H,1-11,16-19,21H2,(H,37,38)(H,32,35,36)/t25-,26+,27+/m0/s1
• InChIKey: UCFOPWXEBJQSMO-OYUWMTPXSA-N
• XLogP: 5.47
• TPSA: 140.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.71
LogP ≤ 5	5.47
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)-3-hydroxyoxolan-2-yl]methyl 2-[12-(4-fluorophenyl)dodecylsulfanyl]ethyl hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[12-(4-fluorophenyl)dodecylsulfanyl]ethyl hydrogen phosphate (CID 162744633) is [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[12-(4-fluorophenyl)dodecylsulfanyl]ethyl hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[12-(4-fluorophenyl)dodecylsulfanyl]ethyl hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[12-(4-fluorophenyl)dodecylsulfanyl]ethyl hydrogen phosphate is O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OCCSCCCCCCCCCCCCc3ccc(F)cc3)O2)cc1F.

What is the InChIKey of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[12-(4-fluorophenyl)dodecylsulfanyl]ethyl hydrogen phosphate?

The InChIKey is UCFOPWXEBJQSMO-OYUWMTPXSA-N. The full InChI is InChI=1S/C29H43F2N2O8PS/c30-23-14-12-22(13-15-23)11-9-7-5-3-1-2-4-6-8-10-17-43-18-16-39-42(37,38)40-21-26-25(34)19-27(41-26)33-20-24(31)28(35)32-29(33)36/h12-15,20,25-27,34H,1-11,16-19,21H2,(H,37,38)(H,32,35,36)/t25-,26+,27+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[12-(4-fluorophenyl)dodecylsulfanyl]ethyl hydrogen phosphate?

[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[12-(4-fluorophenyl)dodecylsulfanyl]ethyl hydrogen phosphate has a molecular weight of 648.71 g/mol, XLogP of 5.47, 21 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)-3-hydroxyoxolan-2-yl]methyl 2-[12-(4-fluorophenyl)dodecylsulfanyl]ethyl hydrogen phosphate is sourced from PubChem (CID 162744633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).