8-(4-bromo-3-hydroxybutyl)-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

C16H27BrN4O4Si — CID 90425724

IUPAC8-(4-bromo-3-hydroxybutyl)-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(CCC(O)CBr)n2COCC[Si](C)(C)C
InChIInChI=1S/C16H27BrN4O4Si/c1-20-14-13(15(23)19-16(20)24)21(10-25-7-8-26(2,3)4)12(18-14)6-5-11(22)9-17/h11,22H,5-10H2,1-4H3,(H,19,23,24)
InChIKeyINUAXUWDWPHALH-UHFFFAOYSA-N
MW447.41 g/mol
LogP1.42
Rot. Bonds9

About 8-(4-bromo-3-hydroxybutyl)-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

8-(4-bromo-3-hydroxybutyl)-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (PubChem CID 90425724) has the molecular formula C16H27BrN4O4Si and a molecular weight of 447.41 g/mol. Its IUPAC name is 8-(4-bromo-3-hydroxybutyl)-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(4-bromo-3-hydroxybutyl)-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
PubChem CID90425724
Molecular FormulaC16H27BrN4O4Si
Molecular Weight447.41 g/mol
Exact Mass446.10
IUPAC Name8-(4-bromo-3-hydroxybutyl)-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(CCC(O)CBr)n2COCC[Si](C)(C)C
InChIInChI=1S/C16H27BrN4O4Si/c1-20-14-13(15(23)19-16(20)24)21(10-25-7-8-26(2,3)4)12(18-14)6-5-11(22)9-17/h11,22H,5-10H2,1-4H3,(H,19,23,24)
InChIKeyINUAXUWDWPHALH-UHFFFAOYSA-N
XLogP1.42
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-7-(2-methylpropyl)-8-propylpurine-2,6-dione
CID 123864477
8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione
CID 3120017
8-bromo-7-(3-butoxy-2-hydroxypropyl)-3-methylpurine-2,6-dione
CID 3103840
8-[(dipropylamino)methyl]-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione
CID 7137206
8-(6-hydroxyheptyl)-3,7-dimethylpurine-2,6-dione
CID 67735598
7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
CID 677004
8-chloro-7-[(4-chlorophenyl)methyl]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 90402484
8-[(dipropylamino)methyl]-7-ethyl-3-methylpurine-2,6-dione
CID 7137080
3-methyl-8-(5-oxohexyl)-7-(2-oxopropyl)purine-2,6-dione
CID 18963830
7-(3-chloro-2-hydroxypropyl)-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 3117112
7-(2-methoxyethyl)-3-methyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
CID 4906288
8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione
CID 16810382

Frequently Asked Questions

What is the IUPAC name of 8-(4-bromo-3-hydroxybutyl)-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The IUPAC name of 8-(4-bromo-3-hydroxybutyl)-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (CID 90425724) is 8-(4-bromo-3-hydroxybutyl)-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.
What is the SMILES notation for 8-(4-bromo-3-hydroxybutyl)-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The canonical SMILES for 8-(4-bromo-3-hydroxybutyl)-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(CCC(O)CBr)n2COCC[Si](C)(C)C.
What is the InChIKey of 8-(4-bromo-3-hydroxybutyl)-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The InChIKey is INUAXUWDWPHALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN4O4Si/c1-20-14-13(15(23)19-16(20)24)21(10-25-7-8-26(2,3)4)12(18-14)6-5-11(22)9-17/h11,22H,5-10H2,1-4H3,(H,19,23,24).
What are the key properties of 8-(4-bromo-3-hydroxybutyl)-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
8-(4-bromo-3-hydroxybutyl)-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione has a molecular weight of 447.41 g/mol, XLogP of 1.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromo-3-hydroxybutyl)-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is sourced from PubChem (CID 90425724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).