[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[12-[dimethyl(2-methylpropyl)silyl]dodecylsulfanyl]propoxy]phosphinic acid

C30H58N5O4PSSi — CID 156642572

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[12-[dimethyl(2-methylpropyl)silyl]dodecylsulfanyl]propoxy]phosphinic acid

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[12-[dimethyl(2-methylpropyl)silyl]dodecylsulfanyl]propoxy]phosphinic acid (PubChem CID 156642572) has the molecular formula C30H58N5O4PSSi and a molecular weight of 643.95 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[12-[dimethyl(2-methylpropyl)silyl]dodecylsulfanyl]propoxy]phosphinic acid.

Molecular Properties

• Compound Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[12-[dimethyl(2-methylpropyl)silyl]dodecylsulfanyl]propoxy]phosphinic acid
• PubChem CID: 156642572
• Molecular Formula: C30H58N5O4PSSi
• Molecular Weight: 643.95 g/mol
• Exact Mass: 643.37
• IUPAC Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[12-[dimethyl(2-methylpropyl)silyl]dodecylsulfanyl]propoxy]phosphinic acid
• SMILES: CC(C)C[Si](C)(C)CCCCCCCCCCCCSCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21
• InChI: InChI=1S/C30H58N5O4PSSi/c1-26(2)22-42(4,5)20-15-13-11-9-7-6-8-10-12-14-18-41-19-16-17-39-40(36,37)25-38-27(3)21-35-24-34-28-29(31)32-23-33-30(28)35/h23-24,26-27H,6-22,25H2,1-5H3,(H,36,37)(H2,31,32,33)/t27-/m1/s1
• InChIKey: LQBPJFIGDRHALD-HHHXNRCGSA-N
• XLogP: 8.36
• TPSA: 125.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.95
LogP ≤ 5	8.36
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-[3-[12-[dimethyl(2-methylpropyl)silyl]dodecylsulfanyl]propoxy]phosphinic acid?

The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[12-[dimethyl(2-methylpropyl)silyl]dodecylsulfanyl]propoxy]phosphinic acid (CID 156642572) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[12-[dimethyl(2-methylpropyl)silyl]dodecylsulfanyl]propoxy]phosphinic acid.

What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[12-[dimethyl(2-methylpropyl)silyl]dodecylsulfanyl]propoxy]phosphinic acid?

The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[12-[dimethyl(2-methylpropyl)silyl]dodecylsulfanyl]propoxy]phosphinic acid is CC(C)C[Si](C)(C)CCCCCCCCCCCCSCCCOP(=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-[12-[dimethyl(2-methylpropyl)silyl]dodecylsulfanyl]propoxy]phosphinic acid?

The InChIKey is LQBPJFIGDRHALD-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H58N5O4PSSi/c1-26(2)22-42(4,5)20-15-13-11-9-7-6-8-10-12-14-18-41-19-16-17-39-40(36,37)25-38-27(3)21-35-24-34-28-29(31)32-23-33-30(28)35/h23-24,26-27H,6-22,25H2,1-5H3,(H,36,37)(H2,31,32,33)/t27-/m1/s1.

What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[12-[dimethyl(2-methylpropyl)silyl]dodecylsulfanyl]propoxy]phosphinic acid?

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[12-[dimethyl(2-methylpropyl)silyl]dodecylsulfanyl]propoxy]phosphinic acid has a molecular weight of 643.95 g/mol, XLogP of 8.36, 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-[3-[12-[dimethyl(2-methylpropyl)silyl]dodecylsulfanyl]propoxy]phosphinic acid is sourced from PubChem (CID 156642572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).