[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[10-[dimethyl(2-methylpropyl)silyl]dec-9-ynoxy]propoxy]phosphinic acid

C28H50N5O5PSi — CID 165160397

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[10-[dimethyl(2-methylpropyl)silyl]dec-9-ynoxy]propoxy]phosphinic acid

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[10-[dimethyl(2-methylpropyl)silyl]dec-9-ynoxy]propoxy]phosphinic acid (PubChem CID 165160397) has the molecular formula C28H50N5O5PSi and a molecular weight of 595.80 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[10-[dimethyl(2-methylpropyl)silyl]dec-9-ynoxy]propoxy]phosphinic acid.

Molecular Properties

• Compound Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[10-[dimethyl(2-methylpropyl)silyl]dec-9-ynoxy]propoxy]phosphinic acid
• PubChem CID: 165160397
• Molecular Formula: C28H50N5O5PSi
• Molecular Weight: 595.80 g/mol
• Exact Mass: 595.33
• IUPAC Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[10-[dimethyl(2-methylpropyl)silyl]dec-9-ynoxy]propoxy]phosphinic acid
• SMILES: CC(C)C[Si](C)(C)C#CCCCCCCCCOCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21
• InChI: InChI=1S/C28H50N5O5PSi/c1-24(2)20-40(4,5)18-13-11-9-7-6-8-10-12-15-36-16-14-17-38-39(34,35)23-37-25(3)19-33-22-32-26-27(29)30-21-31-28(26)33/h21-22,24-25H,6-12,14-17,19-20,23H2,1-5H3,(H,34,35)(H2,29,30,31)/t25-/m1/s1
• InChIKey: UCYYBMMXZIUGRJ-RUZDIDTESA-N
• XLogP: 6.02
• TPSA: 134.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.80
LogP ≤ 5	6.02
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'}, {'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-[10-[dimethyl(2-methylpropyl)silyl]dec-9-ynoxy]propoxy]phosphinic acid?

The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[10-[dimethyl(2-methylpropyl)silyl]dec-9-ynoxy]propoxy]phosphinic acid (CID 165160397) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[10-[dimethyl(2-methylpropyl)silyl]dec-9-ynoxy]propoxy]phosphinic acid.

What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[10-[dimethyl(2-methylpropyl)silyl]dec-9-ynoxy]propoxy]phosphinic acid?

The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[10-[dimethyl(2-methylpropyl)silyl]dec-9-ynoxy]propoxy]phosphinic acid is CC(C)C[Si](C)(C)C#CCCCCCCCCOCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21.

What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[10-[dimethyl(2-methylpropyl)silyl]dec-9-ynoxy]propoxy]phosphinic acid?

The InChIKey is UCYYBMMXZIUGRJ-RUZDIDTESA-N. The full InChI is InChI=1S/C28H50N5O5PSi/c1-24(2)20-40(4,5)18-13-11-9-7-6-8-10-12-15-36-16-14-17-38-39(34,35)23-37-25(3)19-33-22-32-26-27(29)30-21-31-28(26)33/h21-22,24-25H,6-12,14-17,19-20,23H2,1-5H3,(H,34,35)(H2,29,30,31)/t25-/m1/s1.

What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[10-[dimethyl(2-methylpropyl)silyl]dec-9-ynoxy]propoxy]phosphinic acid?

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[10-[dimethyl(2-methylpropyl)silyl]dec-9-ynoxy]propoxy]phosphinic acid has a molecular weight of 595.80 g/mol, XLogP of 6.02, 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-[3-[10-[dimethyl(2-methylpropyl)silyl]dec-9-ynoxy]propoxy]phosphinic acid is sourced from PubChem (CID 165160397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).