[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-cyclobutyltridec-12-ynylsulfanyl)propoxy]phosphinic acid

C29H48N5O4PS — CID 156642482

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-cyclobutyltridec-12-ynylsulfanyl)propoxy]phosphinic acid

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-cyclobutyltridec-12-ynylsulfanyl)propoxy]phosphinic acid (PubChem CID 156642482) has the molecular formula C29H48N5O4PS and a molecular weight of 593.78 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-cyclobutyltridec-12-ynylsulfanyl)propoxy]phosphinic acid.

Molecular Properties

• Compound Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-cyclobutyltridec-12-ynylsulfanyl)propoxy]phosphinic acid
• PubChem CID: 156642482
• Molecular Formula: C29H48N5O4PS
• Molecular Weight: 593.78 g/mol
• Exact Mass: 593.32
• IUPAC Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-cyclobutyltridec-12-ynylsulfanyl)propoxy]phosphinic acid
• SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCCSCCCCCCCCCCCC#CC1CCC1
• InChI: InChI=1S/C29H48N5O4PS/c1-25(21-34-23-33-27-28(30)31-22-32-29(27)34)37-24-39(35,36)38-18-14-20-40-19-12-10-8-6-4-2-3-5-7-9-11-15-26-16-13-17-26/h22-23,25-26H,2-10,12-14,16-21,24H2,1H3,(H,35,36)(H2,30,31,32)/t25-/m1/s1
• InChIKey: OIFTZPFPNWSUKU-RUZDIDTESA-N
• XLogP: 6.80
• TPSA: 125.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.78
LogP ≤ 5	6.80
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-cyclobutyltridec-12-ynylsulfanyl)propoxy]phosphinic acid?

The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-cyclobutyltridec-12-ynylsulfanyl)propoxy]phosphinic acid (CID 156642482) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-cyclobutyltridec-12-ynylsulfanyl)propoxy]phosphinic acid.

What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-cyclobutyltridec-12-ynylsulfanyl)propoxy]phosphinic acid?

The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-cyclobutyltridec-12-ynylsulfanyl)propoxy]phosphinic acid is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCCSCCCCCCCCCCCC#CC1CCC1.

What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-cyclobutyltridec-12-ynylsulfanyl)propoxy]phosphinic acid?

The InChIKey is OIFTZPFPNWSUKU-RUZDIDTESA-N. The full InChI is InChI=1S/C29H48N5O4PS/c1-25(21-34-23-33-27-28(30)31-22-32-29(27)34)37-24-39(35,36)38-18-14-20-40-19-12-10-8-6-4-2-3-5-7-9-11-15-26-16-13-17-26/h22-23,25-26H,2-10,12-14,16-21,24H2,1H3,(H,35,36)(H2,30,31,32)/t25-/m1/s1.

What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-cyclobutyltridec-12-ynylsulfanyl)propoxy]phosphinic acid?

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(13-cyclobutyltridec-12-ynylsulfanyl)propoxy]phosphinic acid has a molecular weight of 593.78 g/mol, XLogP of 6.80, 21 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-[3-(13-cyclobutyltridec-12-ynylsulfanyl)propoxy]phosphinic acid is sourced from PubChem (CID 156642482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).