[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-(2-fluorophenyl)tridec-12-ynylsulfanyl]ethoxy]phosphinic acid

C30H43FN5O4PS — CID 156642298

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-(2-fluorophenyl)tridec-12-ynylsulfanyl]ethoxy]phosphinic acid

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-(2-fluorophenyl)tridec-12-ynylsulfanyl]ethoxy]phosphinic acid (PubChem CID 156642298) has the molecular formula C30H43FN5O4PS and a molecular weight of 619.74 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-(2-fluorophenyl)tridec-12-ynylsulfanyl]ethoxy]phosphinic acid.

Molecular Properties

• Compound Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-(2-fluorophenyl)tridec-12-ynylsulfanyl]ethoxy]phosphinic acid
• PubChem CID: 156642298
• Molecular Formula: C30H43FN5O4PS
• Molecular Weight: 619.74 g/mol
• Exact Mass: 619.28
• IUPAC Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-(2-fluorophenyl)tridec-12-ynylsulfanyl]ethoxy]phosphinic acid
• SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCSCCCCCCCCCCCC#Cc1ccccc1F
• InChI: InChI=1S/C30H43FN5O4PS/c1-25(21-36-23-35-28-29(32)33-22-34-30(28)36)39-24-41(37,38)40-18-20-42-19-14-10-8-6-4-2-3-5-7-9-11-15-26-16-12-13-17-27(26)31/h12-13,16-17,22-23,25H,2-10,14,18-21,24H2,1H3,(H,37,38)(H2,32,33,34)/t25-/m1/s1
• InChIKey: QCQDXTDBABKTGO-RUZDIDTESA-N
• XLogP: 6.80
• TPSA: 125.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.74
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-[2-[13-(2-fluorophenyl)tridec-12-ynylsulfanyl]ethoxy]phosphinic acid?

The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-(2-fluorophenyl)tridec-12-ynylsulfanyl]ethoxy]phosphinic acid (CID 156642298) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-(2-fluorophenyl)tridec-12-ynylsulfanyl]ethoxy]phosphinic acid.

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

The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-(2-fluorophenyl)tridec-12-ynylsulfanyl]ethoxy]phosphinic acid is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCSCCCCCCCCCCCC#Cc1ccccc1F.

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

The InChIKey is QCQDXTDBABKTGO-RUZDIDTESA-N. The full InChI is InChI=1S/C30H43FN5O4PS/c1-25(21-36-23-35-28-29(32)33-22-34-30(28)36)39-24-41(37,38)40-18-20-42-19-14-10-8-6-4-2-3-5-7-9-11-15-26-16-12-13-17-27(26)31/h12-13,16-17,22-23,25H,2-10,14,18-21,24H2,1H3,(H,37,38)(H2,32,33,34)/t25-/m1/s1.

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

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-(2-fluorophenyl)tridec-12-ynylsulfanyl]ethoxy]phosphinic acid has a molecular weight of 619.74 g/mol, XLogP of 6.80, 20 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-(2-fluorophenyl)tridec-12-ynylsulfanyl]ethoxy]phosphinic acid is sourced from PubChem (CID 156642298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).