8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-butyl-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;2-[3-(trifluoromethoxy)phenoxy]ethanol

C50H71BrF6N8O12Si2 — CID 160799387

About 8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-butyl-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;2-[3-(trifluoromethoxy)phenoxy]ethanol

8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-butyl-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;2-[3-(trifluoromethoxy)phenoxy]ethanol (PubChem CID 160799387) has the molecular formula C50H71BrF6N8O12Si2 and a molecular weight of 1226.23 g/mol. Its IUPAC name is 8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-butyl-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;2-[3-(trifluoromethoxy)phenoxy]ethanol.

Molecular Properties

• Compound Name: 8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-butyl-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;2-[3-(trifluoromethoxy)phenoxy]ethanol
• PubChem CID: 160799387
• Molecular Formula: C50H71BrF6N8O12Si2
• Molecular Weight: 1226.23 g/mol
• Exact Mass: 1224.38
• IUPAC Name: 8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-butyl-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;2-[3-(trifluoromethoxy)phenoxy]ethanol
• SMILES: CCCCn1c(=O)c2c(nc(Br)n2COCC[Si](C)(C)C)n(C)c1=O.CCCCn1c(=O)c2c(nc(OCCOc3cccc(OC(F)(F)F)c3)n2COCC[Si](C)(C)C)n(C)c1=O.OCCOc1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C25H35F3N4O6Si.C16H27BrN4O3Si.C9H9F3O3/c1-6-7-11-31-22(33)20-21(30(2)24(31)34)29-23(32(20)17-35-14-15-39(3,4)5)37-13-12-36-18-9-8-10-19(16-18)38-25(26,27)28;1-6-7-8-20-14(22)12-13(19(2)16(20)23)18-15(17)21(12)11-24-9-10-25(3,4)5;10-9(11,12)15-8-3-1-2-7(6-8)14-5-4-13/h8-10,16H,6-7,11-15,17H2,1-5H3;6-11H2,1-5H3;1-3,6,13H,4-5H2
• InChIKey: SCWDONXGPURPGW-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 208.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1226.23
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

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 8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-butyl-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;2-[3-(trifluoromethoxy)phenoxy]ethanol?

The IUPAC name of 8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-butyl-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;2-[3-(trifluoromethoxy)phenoxy]ethanol (CID 160799387) is 8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-butyl-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;2-[3-(trifluoromethoxy)phenoxy]ethanol.

What is the SMILES notation for 8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-butyl-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;2-[3-(trifluoromethoxy)phenoxy]ethanol?

The canonical SMILES for 8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-butyl-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;2-[3-(trifluoromethoxy)phenoxy]ethanol is CCCCn1c(=O)c2c(nc(Br)n2COCC[Si](C)(C)C)n(C)c1=O.CCCCn1c(=O)c2c(nc(OCCOc3cccc(OC(F)(F)F)c3)n2COCC[Si](C)(C)C)n(C)c1=O.OCCOc1cccc(OC(F)(F)F)c1.

What is the InChIKey of 8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-butyl-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;2-[3-(trifluoromethoxy)phenoxy]ethanol?

The InChIKey is SCWDONXGPURPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3N4O6Si.C16H27BrN4O3Si.C9H9F3O3/c1-6-7-11-31-22(33)20-21(30(2)24(31)34)29-23(32(20)17-35-14-15-39(3,4)5)37-13-12-36-18-9-8-10-19(16-18)38-25(26,27)28;1-6-7-8-20-14(22)12-13(19(2)16(20)23)18-15(17)21(12)11-24-9-10-25(3,4)5;10-9(11,12)15-8-3-1-2-7(6-8)14-5-4-13/h8-10,16H,6-7,11-15,17H2,1-5H3;6-11H2,1-5H3;1-3,6,13H,4-5H2.

What are the key properties of 8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-butyl-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;2-[3-(trifluoromethoxy)phenoxy]ethanol?

8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-butyl-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;2-[3-(trifluoromethoxy)phenoxy]ethanol has a molecular weight of 1226.23 g/mol, XLogP of 9.09, 26 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;1-butyl-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;2-[3-(trifluoromethoxy)phenoxy]ethanol is sourced from PubChem (CID 160799387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).