8-bromo-3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3,8-dimethyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane

C40H60B3BrN10O9Si2 — CID 158124212

About 8-bromo-3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3,8-dimethyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane

8-bromo-3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3,8-dimethyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane (PubChem CID 158124212) has the molecular formula C40H60B3BrN10O9Si2 and a molecular weight of 993.49 g/mol. Its IUPAC name is 8-bromo-3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3,8-dimethyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane.

Molecular Properties

• Compound Name: 8-bromo-3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3,8-dimethyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
• PubChem CID: 158124212
• Molecular Formula: C40H60B3BrN10O9Si2
• Molecular Weight: 993.49 g/mol
• Exact Mass: 992.35
• IUPAC Name: 8-bromo-3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3,8-dimethyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
• SMILES: CB1OB(C)OB(C)O1.Cc1nc2c(c(=O)n(Cc3ccccn3)c(=O)n2C)n1COCC[Si](C)(C)C.Cn1c(=O)n(Cc2ccccn2)c(=O)c2c1nc(Br)n2COCC[Si](C)(C)C
• InChI: InChI=1S/C19H27N5O3Si.C18H24BrN5O3Si.C3H9B3O3/c1-14-21-17-16(24(14)13-27-10-11-28(3,4)5)18(25)23(19(26)22(17)2)12-15-8-6-7-9-20-15;1-22-15-14(24(17(19)21-15)12-27-9-10-28(2,3)4)16(25)23(18(22)26)11-13-7-5-6-8-20-13;1-4-7-5(2)9-6(3)8-4/h6-9H,10-13H2,1-5H3;5-8H,9-12H2,1-4H3;1-3H3
• InChIKey: FRYQVQNRCHVXOQ-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 195.57 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.49
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

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-3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3,8-dimethyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?

The IUPAC name of 8-bromo-3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3,8-dimethyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane (CID 158124212) is 8-bromo-3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3,8-dimethyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane.

What is the SMILES notation for 8-bromo-3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3,8-dimethyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?

The canonical SMILES for 8-bromo-3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3,8-dimethyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane is CB1OB(C)OB(C)O1.Cc1nc2c(c(=O)n(Cc3ccccn3)c(=O)n2C)n1COCC[Si](C)(C)C.Cn1c(=O)n(Cc2ccccn2)c(=O)c2c1nc(Br)n2COCC[Si](C)(C)C.

What is the InChIKey of 8-bromo-3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3,8-dimethyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?

The InChIKey is FRYQVQNRCHVXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3Si.C18H24BrN5O3Si.C3H9B3O3/c1-14-21-17-16(24(14)13-27-10-11-28(3,4)5)18(25)23(19(26)22(17)2)12-15-8-6-7-9-20-15;1-22-15-14(24(17(19)21-15)12-27-9-10-28(2,3)4)16(25)23(18(22)26)11-13-7-5-6-8-20-13;1-4-7-5(2)9-6(3)8-4/h6-9H,10-13H2,1-5H3;5-8H,9-12H2,1-4H3;1-3H3.

What are the key properties of 8-bromo-3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3,8-dimethyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?

8-bromo-3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3,8-dimethyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane has a molecular weight of 993.49 g/mol, XLogP of 4.78, 14 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3,8-dimethyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane is sourced from PubChem (CID 158124212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).