[4-[[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxyphosphanylsulfanylmethyl]phenyl] 4-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]benzoate

C42H52F2N8O16P2S — CID 163658759

About [4-[[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxyphosphanylsulfanylmethyl]phenyl] 4-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]benzoate

[4-[[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxyphosphanylsulfanylmethyl]phenyl] 4-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]benzoate (PubChem CID 163658759) has the molecular formula C42H52F2N8O16P2S and a molecular weight of 1056.93 g/mol. Its IUPAC name is [4-[[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxyphosphanylsulfanylmethyl]phenyl] 4-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]benzoate.

Molecular Properties

• Compound Name: [4-[[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxyphosphanylsulfanylmethyl]phenyl] 4-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]benzoate
• PubChem CID: 163658759
• Molecular Formula: C42H52F2N8O16P2S
• Molecular Weight: 1056.93 g/mol
• Exact Mass: 1056.27
• IUPAC Name: [4-[[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxyphosphanylsulfanylmethyl]phenyl] 4-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]benzoate
• SMILES: NCCCOCCOCCOCCOc1ccc(C(=O)Oc2ccc(CSPO[C@H]3[C@@H](F)[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO)cc2)cc1
• InChI: InChI=1S/C42H52F2N8O16P2S/c43-32-35(67-69-71-22-25-2-6-28(7-3-25)64-41(55)26-4-8-27(9-5-26)62-19-18-61-17-16-60-15-14-59-13-1-11-45)30(66-39(32)51-12-10-31(54)50-42(51)56)21-63-70(57,58)68-36-29(20-53)65-40(33(36)44)52-24-49-34-37(46)47-23-48-38(34)52/h2-10,12,23-24,29-30,32-33,35-36,39-40,53,69H,1,11,13-22,45H2,(H,57,58)(H2,46,47,48)(H,50,54,56)/t29-,30-,32-,33-,35-,36-,39-,40-/m1/s1
• InChIKey: ISODTJQZIWJTSR-LSRLFUIVSA-N
• XLogP: 2.75
• TPSA: 317.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 28
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1056.93
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxyphosphanylsulfanylmethyl]phenyl] 4-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]benzoate?

The IUPAC name of [4-[[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxyphosphanylsulfanylmethyl]phenyl] 4-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]benzoate (CID 163658759) is [4-[[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxyphosphanylsulfanylmethyl]phenyl] 4-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]benzoate.

What is the SMILES notation for [4-[[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxyphosphanylsulfanylmethyl]phenyl] 4-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]benzoate?

The canonical SMILES for [4-[[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxyphosphanylsulfanylmethyl]phenyl] 4-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]benzoate is NCCCOCCOCCOCCOc1ccc(C(=O)Oc2ccc(CSPO[C@H]3[C@@H](F)[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO)cc2)cc1.

What is the InChIKey of [4-[[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxyphosphanylsulfanylmethyl]phenyl] 4-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]benzoate?

The InChIKey is ISODTJQZIWJTSR-LSRLFUIVSA-N. The full InChI is InChI=1S/C42H52F2N8O16P2S/c43-32-35(67-69-71-22-25-2-6-28(7-3-25)64-41(55)26-4-8-27(9-5-26)62-19-18-61-17-16-60-15-14-59-13-1-11-45)30(66-39(32)51-12-10-31(54)50-42(51)56)21-63-70(57,58)68-36-29(20-53)65-40(33(36)44)52-24-49-34-37(46)47-23-48-38(34)52/h2-10,12,23-24,29-30,32-33,35-36,39-40,53,69H,1,11,13-22,45H2,(H,57,58)(H2,46,47,48)(H,50,54,56)/t29-,30-,32-,33-,35-,36-,39-,40-/m1/s1.

What are the key properties of [4-[[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxyphosphanylsulfanylmethyl]phenyl] 4-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]benzoate?

[4-[[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxyphosphanylsulfanylmethyl]phenyl] 4-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]benzoate has a molecular weight of 1056.93 g/mol, XLogP of 2.75, 28 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxyphosphanylsulfanylmethyl]phenyl] 4-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]benzoate is sourced from PubChem (CID 163658759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).