azanium [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(14-trimethylsilyltetradec-13-ynoxy)propoxy]phosphinate

C29H55N6O5PSi — CID 163323747

About azanium [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(14-trimethylsilyltetradec-13-ynoxy)propoxy]phosphinate

azanium [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(14-trimethylsilyltetradec-13-ynoxy)propoxy]phosphinate (PubChem CID 163323747) has the molecular formula C29H55N6O5PSi and a molecular weight of 626.86 g/mol. Its IUPAC name is azanium [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(14-trimethylsilyltetradec-13-ynoxy)propoxy]phosphinate.

Molecular Properties

• Compound Name: azanium [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(14-trimethylsilyltetradec-13-ynoxy)propoxy]phosphinate
• PubChem CID: 163323747
• Molecular Formula: C29H55N6O5PSi
• Molecular Weight: 626.86 g/mol
• Exact Mass: 626.37
• IUPAC Name: azanium [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(14-trimethylsilyltetradec-13-ynoxy)propoxy]phosphinate
• SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)([O-])OCCCOCCCCCCCCCCCCC#C[Si](C)(C)C.[NH4+]
• InChI: InChI=1S/C29H52N5O5PSi.H3N/c1-26(22-34-24-33-27-28(30)31-23-32-29(27)34)38-25-40(35,36)39-20-17-19-37-18-15-13-11-9-7-5-6-8-10-12-14-16-21-41(2,3)4;/h23-24,26H,5-15,17-20,22,25H2,1-4H3,(H,35,36)(H2,30,31,32);1H3/t26-;/m1./s1
• InChIKey: VJLNQNZHVPHART-UFTMZEDQSA-N
• XLogP: 6.30
• TPSA: 173.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.86
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 azanium [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(14-trimethylsilyltetradec-13-ynoxy)propoxy]phosphinate?

The IUPAC name of azanium [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(14-trimethylsilyltetradec-13-ynoxy)propoxy]phosphinate (CID 163323747) is azanium [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(14-trimethylsilyltetradec-13-ynoxy)propoxy]phosphinate.

What is the SMILES notation for azanium [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(14-trimethylsilyltetradec-13-ynoxy)propoxy]phosphinate?

The canonical SMILES for azanium [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(14-trimethylsilyltetradec-13-ynoxy)propoxy]phosphinate is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)([O-])OCCCOCCCCCCCCCCCCC#C[Si](C)(C)C.[NH4+].

What is the InChIKey of azanium [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(14-trimethylsilyltetradec-13-ynoxy)propoxy]phosphinate?

The InChIKey is VJLNQNZHVPHART-UFTMZEDQSA-N. The full InChI is InChI=1S/C29H52N5O5PSi.H3N/c1-26(22-34-24-33-27-28(30)31-23-32-29(27)34)38-25-40(35,36)39-20-17-19-37-18-15-13-11-9-7-5-6-8-10-12-14-16-21-41(2,3)4;/h23-24,26H,5-15,17-20,22,25H2,1-4H3,(H,35,36)(H2,30,31,32);1H3/t26-;/m1./s1.

What are the key properties of azanium [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(14-trimethylsilyltetradec-13-ynoxy)propoxy]phosphinate?

azanium [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(14-trimethylsilyltetradec-13-ynoxy)propoxy]phosphinate has a molecular weight of 626.86 g/mol, XLogP of 6.30, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for azanium [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(14-trimethylsilyltetradec-13-ynoxy)propoxy]phosphinate is sourced from PubChem (CID 163323747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).