[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-[dimethyl(3,3,3-trifluoropropyl)silyl]tridecylsulfanyl]ethoxy]phosphinic acid

C29H53F3N5O4PSSi — CID 156642591

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-[dimethyl(3,3,3-trifluoropropyl)silyl]tridecylsulfanyl]ethoxy]phosphinic acid

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-[dimethyl(3,3,3-trifluoropropyl)silyl]tridecylsulfanyl]ethoxy]phosphinic acid (PubChem CID 156642591) has the molecular formula C29H53F3N5O4PSSi and a molecular weight of 683.90 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-[dimethyl(3,3,3-trifluoropropyl)silyl]tridecylsulfanyl]ethoxy]phosphinic acid.

Molecular Properties

• Compound Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-[dimethyl(3,3,3-trifluoropropyl)silyl]tridecylsulfanyl]ethoxy]phosphinic acid
• PubChem CID: 156642591
• Molecular Formula: C29H53F3N5O4PSSi
• Molecular Weight: 683.90 g/mol
• Exact Mass: 683.33
• IUPAC Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-[dimethyl(3,3,3-trifluoropropyl)silyl]tridecylsulfanyl]ethoxy]phosphinic acid
• SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCSCCCCCCCCCCCCC[Si](C)(C)CCC(F)(F)F
• InChI: InChI=1S/C29H53F3N5O4PSSi/c1-25(21-37-23-36-26-27(33)34-22-35-28(26)37)40-24-42(38,39)41-16-18-43-17-13-11-9-7-5-4-6-8-10-12-14-19-44(2,3)20-15-29(30,31)32/h22-23,25H,4-21,24H2,1-3H3,(H,38,39)(H2,33,34,35)/t25-/m1/s1
• InChIKey: KMCOAHMAIJIKFG-RUZDIDTESA-N
• XLogP: 8.66
• TPSA: 125.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.90
LogP ≤ 5	8.66
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': 'heavy_metal', '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-[13-[dimethyl(3,3,3-trifluoropropyl)silyl]tridecylsulfanyl]ethoxy]phosphinic acid?

The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-[dimethyl(3,3,3-trifluoropropyl)silyl]tridecylsulfanyl]ethoxy]phosphinic acid (CID 156642591) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-[dimethyl(3,3,3-trifluoropropyl)silyl]tridecylsulfanyl]ethoxy]phosphinic acid.

What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-[dimethyl(3,3,3-trifluoropropyl)silyl]tridecylsulfanyl]ethoxy]phosphinic acid?

The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-[dimethyl(3,3,3-trifluoropropyl)silyl]tridecylsulfanyl]ethoxy]phosphinic acid is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCSCCCCCCCCCCCCC[Si](C)(C)CCC(F)(F)F.

What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-[dimethyl(3,3,3-trifluoropropyl)silyl]tridecylsulfanyl]ethoxy]phosphinic acid?

The InChIKey is KMCOAHMAIJIKFG-RUZDIDTESA-N. The full InChI is InChI=1S/C29H53F3N5O4PSSi/c1-25(21-37-23-36-26-27(33)34-22-35-28(26)37)40-24-42(38,39)41-16-18-43-17-13-11-9-7-5-4-6-8-10-12-14-19-44(2,3)20-15-29(30,31)32/h22-23,25H,4-21,24H2,1-3H3,(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-[13-[dimethyl(3,3,3-trifluoropropyl)silyl]tridecylsulfanyl]ethoxy]phosphinic acid?

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-[dimethyl(3,3,3-trifluoropropyl)silyl]tridecylsulfanyl]ethoxy]phosphinic acid has a molecular weight of 683.90 g/mol, XLogP of 8.66, 25 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-[13-[dimethyl(3,3,3-trifluoropropyl)silyl]tridecylsulfanyl]ethoxy]phosphinic acid is sourced from PubChem (CID 156642591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).