3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

C29H41F3N4O8Si — CID 90402773

About 3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (PubChem CID 90402773) has the molecular formula C29H41F3N4O8Si and a molecular weight of 658.75 g/mol. Its IUPAC name is 3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
• PubChem CID: 90402773
• Molecular Formula: C29H41F3N4O8Si
• Molecular Weight: 658.75 g/mol
• Exact Mass: 658.26
• IUPAC Name: 3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
• SMILES: Cn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(OCCOc1cccc(OC(F)(F)F)c1)n2COCC[Si](C)(C)C
• InChI: InChI=1S/C29H41F3N4O8Si/c1-34-25-24(26(37)35(28(34)38)12-8-14-42-23-11-5-6-13-41-23)36(20-39-17-18-45(2,3)4)27(33-25)43-16-15-40-21-9-7-10-22(19-21)44-29(30,31)32/h7,9-10,19,23H,5-6,8,11-18,20H2,1-4H3
• InChIKey: QTAAQBOVEGUWPJ-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 117.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.75
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?

The IUPAC name of 3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (CID 90402773) is 3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

What is the SMILES notation for 3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?

The canonical SMILES for 3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is Cn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(OCCOc1cccc(OC(F)(F)F)c1)n2COCC[Si](C)(C)C.

What is the InChIKey of 3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?

The InChIKey is QTAAQBOVEGUWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F3N4O8Si/c1-34-25-24(26(37)35(28(34)38)12-8-14-42-23-11-5-6-13-41-23)36(20-39-17-18-45(2,3)4)27(33-25)43-16-15-40-21-9-7-10-22(19-21)44-29(30,31)32/h7,9-10,19,23H,5-6,8,11-18,20H2,1-4H3.

What are the key properties of 3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?

3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione has a molecular weight of 658.75 g/mol, XLogP of 4.50, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is sourced from PubChem (CID 90402773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).