[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[cyclohexyl(dimethyl)silyl]dodecylsulfanyl]ethoxy]phosphinic acid

C31H58N5O4PSSi — CID 156642389

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[cyclohexyl(dimethyl)silyl]dodecylsulfanyl]ethoxy]phosphinic acid

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[cyclohexyl(dimethyl)silyl]dodecylsulfanyl]ethoxy]phosphinic acid (PubChem CID 156642389) has the molecular formula C31H58N5O4PSSi and a molecular weight of 655.96 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[cyclohexyl(dimethyl)silyl]dodecylsulfanyl]ethoxy]phosphinic acid.

Molecular Properties

• Compound Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[cyclohexyl(dimethyl)silyl]dodecylsulfanyl]ethoxy]phosphinic acid
• PubChem CID: 156642389
• Molecular Formula: C31H58N5O4PSSi
• Molecular Weight: 655.96 g/mol
• Exact Mass: 655.37
• IUPAC Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[cyclohexyl(dimethyl)silyl]dodecylsulfanyl]ethoxy]phosphinic acid
• SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCSCCCCCCCCCCCC[Si](C)(C)C1CCCCC1
• InChI: InChI=1S/C31H58N5O4PSSi/c1-27(23-36-25-35-29-30(32)33-24-34-31(29)36)39-26-41(37,38)40-19-21-42-20-15-10-8-6-4-5-7-9-11-16-22-43(2,3)28-17-13-12-14-18-28/h24-25,27-28H,4-23,26H2,1-3H3,(H,37,38)(H2,32,33,34)/t27-/m1/s1
• InChIKey: IHVJRFLJESBJMM-HHHXNRCGSA-N
• XLogP: 8.65
• TPSA: 125.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.96
LogP ≤ 5	8.65
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-[12-[cyclohexyl(dimethyl)silyl]dodecylsulfanyl]ethoxy]phosphinic acid?

The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[cyclohexyl(dimethyl)silyl]dodecylsulfanyl]ethoxy]phosphinic acid (CID 156642389) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[cyclohexyl(dimethyl)silyl]dodecylsulfanyl]ethoxy]phosphinic acid.

What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[cyclohexyl(dimethyl)silyl]dodecylsulfanyl]ethoxy]phosphinic acid?

The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[cyclohexyl(dimethyl)silyl]dodecylsulfanyl]ethoxy]phosphinic acid is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCSCCCCCCCCCCCC[Si](C)(C)C1CCCCC1.

What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[cyclohexyl(dimethyl)silyl]dodecylsulfanyl]ethoxy]phosphinic acid?

The InChIKey is IHVJRFLJESBJMM-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H58N5O4PSSi/c1-27(23-36-25-35-29-30(32)33-24-34-31(29)36)39-26-41(37,38)40-19-21-42-20-15-10-8-6-4-5-7-9-11-16-22-43(2,3)28-17-13-12-14-18-28/h24-25,27-28H,4-23,26H2,1-3H3,(H,37,38)(H2,32,33,34)/t27-/m1/s1.

What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[cyclohexyl(dimethyl)silyl]dodecylsulfanyl]ethoxy]phosphinic acid?

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[cyclohexyl(dimethyl)silyl]dodecylsulfanyl]ethoxy]phosphinic acid has a molecular weight of 655.96 g/mol, XLogP of 8.65, 23 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-[12-[cyclohexyl(dimethyl)silyl]dodecylsulfanyl]ethoxy]phosphinic acid is sourced from PubChem (CID 156642389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).