8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

C16H27BrN4O3Si — CID 90440986

IUPAC8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCCCCn1c(=O)c2c(nc(Br)n2COCC[Si](C)(C)C)n(C)c1=O
InChIInChI=1S/C16H27BrN4O3Si/c1-6-7-8-20-14(22)12-13(19(2)16(20)23)18-15(17)21(12)11-24-9-10-25(3,4)5/h6-11H2,1-5H3
InChIKeyWYDIYDOOMQUKSI-UHFFFAOYSA-N
MW431.41 g/mol
LogP2.77
Rot. Bonds8

About 8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (PubChem CID 90440986) has the molecular formula C16H27BrN4O3Si and a molecular weight of 431.41 g/mol. Its IUPAC name is 8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
PubChem CID90440986
Molecular FormulaC16H27BrN4O3Si
Molecular Weight431.41 g/mol
Exact Mass430.10
IUPAC Name8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCCCCn1c(=O)c2c(nc(Br)n2COCC[Si](C)(C)C)n(C)c1=O
InChIInChI=1S/C16H27BrN4O3Si/c1-6-7-8-20-14(22)12-13(19(2)16(20)23)18-15(17)21(12)11-24-9-10-25(3,4)5/h6-11H2,1-5H3
InChIKeyWYDIYDOOMQUKSI-UHFFFAOYSA-N
XLogP2.77
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-3-methyl-1-[3-(oxan-2-yloxy)propyl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 90402652
8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione
CID 90440976
8-bromo-1,3-dimethyl-7-nonylpurine-2,6-dione
CID 82018549
8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 3137699
6-bromo-1,5-dimethyl-3-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione
CID 123772393
8-bromo-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-enylpurine-2,6-dione
CID 57498874
8-bromo-7-(3-chloropropyl)-1,3-dipropylpurine-2,6-dione
CID 91054825
8-chloro-1-methyl-7-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 59299565
8-bromo-7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione
CID 2775881
8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione;8-bromo-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;6-bromo-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;iodoethane
CID 161068132
7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 90441034
8-[3-[1-(3-aminopropyl)-8-bromo-3-methyl-2,6-dioxopurin-7-yl]propylsulfanyl]-1,3-dimethyl-7-pentylpurine-2,6-dione;hydrochloride
CID 126522488

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The IUPAC name of 8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (CID 90440986) is 8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.
What is the SMILES notation for 8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The canonical SMILES for 8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is CCCCn1c(=O)c2c(nc(Br)n2COCC[Si](C)(C)C)n(C)c1=O.
What is the InChIKey of 8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The InChIKey is WYDIYDOOMQUKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN4O3Si/c1-6-7-8-20-14(22)12-13(19(2)16(20)23)18-15(17)21(12)11-24-9-10-25(3,4)5/h6-11H2,1-5H3.
What are the key properties of 8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione has a molecular weight of 431.41 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 90440986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).