3-benzyl-8-cyclopentyl-1-propyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

C26H38N4O3Si — CID 10528812

IUPAC3-benzyl-8-cyclopentyl-1-propyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(C3CCCC3)n2COCC[Si](C)(C)C)n(Cc2ccccc2)c1=O
InChIInChI=1S/C26H38N4O3Si/c1-5-15-28-25(31)22-24(29(26(28)32)18-20-11-7-6-8-12-20)27-23(21-13-9-10-14-21)30(22)19-33-16-17-34(2,3)4/h6-8,11-12,21H,5,9-10,13-19H2,1-4H3
InChIKeyUHYGJGBATOZDQL-UHFFFAOYSA-N
MW482.70 g/mol
LogP4.79
Rot. Bonds10

About 3-benzyl-8-cyclopentyl-1-propyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

3-benzyl-8-cyclopentyl-1-propyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (PubChem CID 10528812) has the molecular formula C26H38N4O3Si and a molecular weight of 482.70 g/mol. Its IUPAC name is 3-benzyl-8-cyclopentyl-1-propyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-8-cyclopentyl-1-propyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
PubChem CID10528812
Molecular FormulaC26H38N4O3Si
Molecular Weight482.70 g/mol
Exact Mass482.27
IUPAC Name3-benzyl-8-cyclopentyl-1-propyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(C3CCCC3)n2COCC[Si](C)(C)C)n(Cc2ccccc2)c1=O
InChIInChI=1S/C26H38N4O3Si/c1-5-15-28-25(31)22-24(29(26(28)32)18-20-11-7-6-8-12-20)27-23(21-13-9-10-14-21)30(22)19-33-16-17-34(2,3)4/h6-8,11-12,21H,5,9-10,13-19H2,1-4H3
InChIKeyUHYGJGBATOZDQL-UHFFFAOYSA-N
XLogP4.79
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.70
LogP ≤ 54.79
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

7-benzyl-8-cyclopentyl-3-[3-(4-hydroxyphenyl)propyl]-1-propylpurine-2,6-dione
CID 19699252
8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 57498802
7-benzyl-8-cyclopentyl-3-(3-methoxypropyl)-1-prop-2-enylpurine-2,6-dione
CID 19699223
8-cyclohexyl-1,3-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54567126
8-cyclohexyl-1-(2-phenylethyl)-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54559774
7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 90441034
7-benzyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 90402799
8-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)-7-(phenylmethoxymethyl)-1,3-dipropylpurine-2,6-dione
CID 18173054
8-cyclohexyl-1-(cyclopropylmethyl)-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911772
7-benzyl-8-cyclopentyl-3-(2-methoxyethyl)purine-2,6-dione
CID 19699213
8-(1-benzylpyrazol-4-yl)-1-propyl-2-pyrrolidin-1-yl-7-(2-trimethylsilylethoxymethyl)purin-6-one
CID 67135123
7-benzyl-3-[(4-methoxyphenyl)methyl]-1-propyl-8-(1-tricyclo[3.3.1.03,7]nonanyl)purine-2,6-dione
CID 21258171

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-cyclopentyl-1-propyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The IUPAC name of 3-benzyl-8-cyclopentyl-1-propyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (CID 10528812) is 3-benzyl-8-cyclopentyl-1-propyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.
What is the SMILES notation for 3-benzyl-8-cyclopentyl-1-propyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The canonical SMILES for 3-benzyl-8-cyclopentyl-1-propyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is CCCn1c(=O)c2c(nc(C3CCCC3)n2COCC[Si](C)(C)C)n(Cc2ccccc2)c1=O.
What is the InChIKey of 3-benzyl-8-cyclopentyl-1-propyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The InChIKey is UHYGJGBATOZDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O3Si/c1-5-15-28-25(31)22-24(29(26(28)32)18-20-11-7-6-8-12-20)27-23(21-13-9-10-14-21)30(22)19-33-16-17-34(2,3)4/h6-8,11-12,21H,5,9-10,13-19H2,1-4H3.
What are the key properties of 3-benzyl-8-cyclopentyl-1-propyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
3-benzyl-8-cyclopentyl-1-propyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione has a molecular weight of 482.70 g/mol, XLogP of 4.79, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-cyclopentyl-1-propyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is sourced from PubChem (CID 10528812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).