[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[2-bicyclo[2.2.1]heptanyl(dimethyl)silyl]dodecoxy]ethoxy]phosphinic acid

C32H58N5O5PSi — CID 156642449

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[2-bicyclo[2.2.1]heptanyl(dimethyl)silyl]dodecoxy]ethoxy]phosphinic acid

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[2-bicyclo[2.2.1]heptanyl(dimethyl)silyl]dodecoxy]ethoxy]phosphinic acid (PubChem CID 156642449) has the molecular formula C32H58N5O5PSi and a molecular weight of 651.91 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[2-bicyclo[2.2.1]heptanyl(dimethyl)silyl]dodecoxy]ethoxy]phosphinic acid.

Molecular Properties

• Compound Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[2-bicyclo[2.2.1]heptanyl(dimethyl)silyl]dodecoxy]ethoxy]phosphinic acid
• PubChem CID: 156642449
• Molecular Formula: C32H58N5O5PSi
• Molecular Weight: 651.91 g/mol
• Exact Mass: 651.39
• IUPAC Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[2-bicyclo[2.2.1]heptanyl(dimethyl)silyl]dodecoxy]ethoxy]phosphinic acid
• SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCCCC[Si](C)(C)C1CC2CCC1C2
• InChI: InChI=1S/C32H58N5O5PSi/c1-26(22-37-24-36-30-31(33)34-23-35-32(30)37)41-25-43(38,39)42-18-17-40-16-12-10-8-6-4-5-7-9-11-13-19-44(2,3)29-21-27-14-15-28(29)20-27/h23-24,26-29H,4-22,25H2,1-3H3,(H,38,39)(H2,33,34,35)/t26-,27?,28?,29?/m1/s1
• InChIKey: UIKUOWFZXSLPAW-QMEHICNMSA-N
• XLogP: 7.79
• TPSA: 134.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.91
LogP ≤ 5	7.79
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-[2-bicyclo[2.2.1]heptanyl(dimethyl)silyl]dodecoxy]ethoxy]phosphinic acid?

The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[2-bicyclo[2.2.1]heptanyl(dimethyl)silyl]dodecoxy]ethoxy]phosphinic acid (CID 156642449) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[2-bicyclo[2.2.1]heptanyl(dimethyl)silyl]dodecoxy]ethoxy]phosphinic acid.

What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[2-bicyclo[2.2.1]heptanyl(dimethyl)silyl]dodecoxy]ethoxy]phosphinic acid?

The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[2-bicyclo[2.2.1]heptanyl(dimethyl)silyl]dodecoxy]ethoxy]phosphinic acid is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCCCC[Si](C)(C)C1CC2CCC1C2.

What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[2-bicyclo[2.2.1]heptanyl(dimethyl)silyl]dodecoxy]ethoxy]phosphinic acid?

The InChIKey is UIKUOWFZXSLPAW-QMEHICNMSA-N. The full InChI is InChI=1S/C32H58N5O5PSi/c1-26(22-37-24-36-30-31(33)34-23-35-32(30)37)41-25-43(38,39)42-18-17-40-16-12-10-8-6-4-5-7-9-11-13-19-44(2,3)29-21-27-14-15-28(29)20-27/h23-24,26-29H,4-22,25H2,1-3H3,(H,38,39)(H2,33,34,35)/t26-,27?,28?,29?/m1/s1.

What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[2-bicyclo[2.2.1]heptanyl(dimethyl)silyl]dodecoxy]ethoxy]phosphinic acid?

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[2-bicyclo[2.2.1]heptanyl(dimethyl)silyl]dodecoxy]ethoxy]phosphinic acid has a molecular weight of 651.91 g/mol, XLogP of 7.79, 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-[2-bicyclo[2.2.1]heptanyl(dimethyl)silyl]dodecoxy]ethoxy]phosphinic acid is sourced from PubChem (CID 156642449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).