[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(18-trimethylsilyloctadec-17-ynoxy)phosphinic acid;azane

C30H57N6O4PSi — CID 166627399

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(18-trimethylsilyloctadec-17-ynoxy)phosphinic acid;azane

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(18-trimethylsilyloctadec-17-ynoxy)phosphinic acid;azane (PubChem CID 166627399) has the molecular formula C30H57N6O4PSi and a molecular weight of 624.88 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(18-trimethylsilyloctadec-17-ynoxy)phosphinic acid;azane.

Molecular Properties

• Compound Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(18-trimethylsilyloctadec-17-ynoxy)phosphinic acid;azane
• PubChem CID: 166627399
• Molecular Formula: C30H57N6O4PSi
• Molecular Weight: 624.88 g/mol
• Exact Mass: 624.39
• IUPAC Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(18-trimethylsilyloctadec-17-ynoxy)phosphinic acid;azane
• SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCCCCCCCCCCCCCCCC#C[Si](C)(C)C.N
• InChI: InChI=1S/C30H54N5O4PSi.H3N/c1-27(23-35-25-34-28-29(31)32-24-33-30(28)35)38-26-40(36,37)39-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-41(2,3)4;/h24-25,27H,5-19,21,23,26H2,1-4H3,(H,36,37)(H2,31,32,33);1H3/t27-;/m1./s1
• InChIKey: NVPPVLKSAWGEPS-HZPIKELBSA-N
• XLogP: 7.87
• TPSA: 160.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.88
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	3
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-(18-trimethylsilyloctadec-17-ynoxy)phosphinic acid;azane?

The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(18-trimethylsilyloctadec-17-ynoxy)phosphinic acid;azane (CID 166627399) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(18-trimethylsilyloctadec-17-ynoxy)phosphinic acid;azane.

What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(18-trimethylsilyloctadec-17-ynoxy)phosphinic acid;azane?

The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(18-trimethylsilyloctadec-17-ynoxy)phosphinic acid;azane is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCCCCCCCCCCCCCCCC#C[Si](C)(C)C.N.

What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(18-trimethylsilyloctadec-17-ynoxy)phosphinic acid;azane?

The InChIKey is NVPPVLKSAWGEPS-HZPIKELBSA-N. The full InChI is InChI=1S/C30H54N5O4PSi.H3N/c1-27(23-35-25-34-28-29(31)32-24-33-30(28)35)38-26-40(36,37)39-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-41(2,3)4;/h24-25,27H,5-19,21,23,26H2,1-4H3,(H,36,37)(H2,31,32,33);1H3/t27-;/m1./s1.

What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(18-trimethylsilyloctadec-17-ynoxy)phosphinic acid;azane?

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(18-trimethylsilyloctadec-17-ynoxy)phosphinic acid;azane has a molecular weight of 624.88 g/mol, XLogP of 7.87, 22 rotatable bonds, 3 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-(18-trimethylsilyloctadec-17-ynoxy)phosphinic acid;azane is sourced from PubChem (CID 166627399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).