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

C20H33BrN4O5Si — CID 90402652

IUPAC8-bromo-3-methyl-1-[3-(oxan-2-yloxy)propyl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(Br)n2COCC[Si](C)(C)C
InChIInChI=1S/C20H33BrN4O5Si/c1-23-17-16(25(19(21)22-17)14-28-12-13-31(2,3)4)18(26)24(20(23)27)9-7-11-30-15-8-5-6-10-29-15/h15H,5-14H2,1-4H3
InChIKeyLIPOSNJLPGAOQZ-UHFFFAOYSA-N
MW517.50 g/mol
LogP2.90
Rot. Bonds10

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

8-bromo-3-methyl-1-[3-(oxan-2-yloxy)propyl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (PubChem CID 90402652) has the molecular formula C20H33BrN4O5Si and a molecular weight of 517.50 g/mol. Its IUPAC name is 8-bromo-3-methyl-1-[3-(oxan-2-yloxy)propyl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-bromo-3-methyl-1-[3-(oxan-2-yloxy)propyl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
PubChem CID90402652
Molecular FormulaC20H33BrN4O5Si
Molecular Weight517.50 g/mol
Exact Mass516.14
IUPAC Name8-bromo-3-methyl-1-[3-(oxan-2-yloxy)propyl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(Br)n2COCC[Si](C)(C)C
InChIInChI=1S/C20H33BrN4O5Si/c1-23-17-16(25(19(21)22-17)14-28-12-13-31(2,3)4)18(26)24(20(23)27)9-7-11-30-15-8-5-6-10-29-15/h15H,5-14H2,1-4H3
InChIKeyLIPOSNJLPGAOQZ-UHFFFAOYSA-N
XLogP2.90
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.50
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 90440986
8-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
CID 90402670
3,7-dimethyl-8-nitro-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
CID 10067525
7-[(4-chlorophenyl)methyl]-3-methyl-8-methylsulfanyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
CID 90402718
7-benzyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 90402799
7-chloro-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione
CID 148962319
7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione
CID 90403005
1,6-dimethyl-5-nitro-3-[3-(oxan-2-yloxy)propyl]pyrimidine-2,4-dione
CID 118863790
trimethyl-[13-(oxan-2-yloxy)tridecyl]silane
CID 86200856
1,3-dimethyl-7-[2-(oxan-2-yloxy)ethyl]purine-2,6-dione
CID 129249496
6-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-[3-(oxan-2-yloxy)propyl]-1-(2-trimethylsilylethoxymethyl)furo[2,3-d]pyrimidine-2,4-dione
CID 131737214
8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione
CID 90440976

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-methyl-1-[3-(oxan-2-yloxy)propyl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The IUPAC name of 8-bromo-3-methyl-1-[3-(oxan-2-yloxy)propyl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (CID 90402652) is 8-bromo-3-methyl-1-[3-(oxan-2-yloxy)propyl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.
What is the SMILES notation for 8-bromo-3-methyl-1-[3-(oxan-2-yloxy)propyl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The canonical SMILES for 8-bromo-3-methyl-1-[3-(oxan-2-yloxy)propyl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is Cn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(Br)n2COCC[Si](C)(C)C.
What is the InChIKey of 8-bromo-3-methyl-1-[3-(oxan-2-yloxy)propyl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The InChIKey is LIPOSNJLPGAOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BrN4O5Si/c1-23-17-16(25(19(21)22-17)14-28-12-13-31(2,3)4)18(26)24(20(23)27)9-7-11-30-15-8-5-6-10-29-15/h15H,5-14H2,1-4H3.
What are the key properties of 8-bromo-3-methyl-1-[3-(oxan-2-yloxy)propyl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
8-bromo-3-methyl-1-[3-(oxan-2-yloxy)propyl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione has a molecular weight of 517.50 g/mol, XLogP of 2.90, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-methyl-1-[3-(oxan-2-yloxy)propyl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is sourced from PubChem (CID 90402652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).