[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(18,18,18-trifluorooctadecylsulfanyl)ethoxy]phosphinic acid

C29H51F3N5O4PS — CID 156642605

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(18,18,18-trifluorooctadecylsulfanyl)ethoxy]phosphinic acid

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(18,18,18-trifluorooctadecylsulfanyl)ethoxy]phosphinic acid (PubChem CID 156642605) has the molecular formula C29H51F3N5O4PS and a molecular weight of 653.79 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(18,18,18-trifluorooctadecylsulfanyl)ethoxy]phosphinic acid.

Molecular Properties

• Compound Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(18,18,18-trifluorooctadecylsulfanyl)ethoxy]phosphinic acid
• PubChem CID: 156642605
• Molecular Formula: C29H51F3N5O4PS
• Molecular Weight: 653.79 g/mol
• Exact Mass: 653.34
• IUPAC Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(18,18,18-trifluorooctadecylsulfanyl)ethoxy]phosphinic acid
• SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCSCCCCCCCCCCCCCCCCCC(F)(F)F
• InChI: InChI=1S/C29H51F3N5O4PS/c1-25(21-37-23-36-26-27(33)34-22-35-28(26)37)40-24-42(38,39)41-18-20-43-19-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-29(30,31)32/h22-23,25H,2-21,24H2,1H3,(H,38,39)(H2,33,34,35)/t25-/m1/s1
• InChIKey: HWDYNLAZXSSFLY-RUZDIDTESA-N
• XLogP: 8.51
• TPSA: 125.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.79
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	2
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)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(18,18,18-trifluorooctadecylsulfanyl)ethoxy]phosphinic acid?

The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(18,18,18-trifluorooctadecylsulfanyl)ethoxy]phosphinic acid (CID 156642605) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(18,18,18-trifluorooctadecylsulfanyl)ethoxy]phosphinic acid.

What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(18,18,18-trifluorooctadecylsulfanyl)ethoxy]phosphinic acid?

The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(18,18,18-trifluorooctadecylsulfanyl)ethoxy]phosphinic acid is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCSCCCCCCCCCCCCCCCCCC(F)(F)F.

What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(18,18,18-trifluorooctadecylsulfanyl)ethoxy]phosphinic acid?

The InChIKey is HWDYNLAZXSSFLY-RUZDIDTESA-N. The full InChI is InChI=1S/C29H51F3N5O4PS/c1-25(21-37-23-36-26-27(33)34-22-35-28(26)37)40-24-42(38,39)41-18-20-43-19-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-29(30,31)32/h22-23,25H,2-21,24H2,1H3,(H,38,39)(H2,33,34,35)/t25-/m1/s1.

What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(18,18,18-trifluorooctadecylsulfanyl)ethoxy]phosphinic acid?

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(18,18,18-trifluorooctadecylsulfanyl)ethoxy]phosphinic acid has a molecular weight of 653.79 g/mol, XLogP of 8.51, 26 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(18,18,18-trifluorooctadecylsulfanyl)ethoxy]phosphinic acid is sourced from PubChem (CID 156642605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).