ethyl 2-imidazol-1-yl-7-(2-trimethylsilylethoxymethyl)purine-6-carboxylate

C17H24N6O3Si — CID 155786281

IUPACethyl 2-imidazol-1-yl-7-(2-trimethylsilylethoxymethyl)purine-6-carboxylate
SMILESCCOC(=O)c1nc(-n2ccnc2)nc2ncn(COCC[Si](C)(C)C)c12
InChIInChI=1S/C17H24N6O3Si/c1-5-26-16(24)13-14-15(21-17(20-13)22-7-6-18-10-22)19-11-23(14)12-25-8-9-27(2,3)4/h6-7,10-11H,5,8-9,12H2,1-4H3
InChIKeyXEXMKXKUAZAJED-UHFFFAOYSA-N
MW388.50 g/mol
LogP2.50
Rot. Bonds8

About ethyl 2-imidazol-1-yl-7-(2-trimethylsilylethoxymethyl)purine-6-carboxylate

ethyl 2-imidazol-1-yl-7-(2-trimethylsilylethoxymethyl)purine-6-carboxylate (PubChem CID 155786281) has the molecular formula C17H24N6O3Si and a molecular weight of 388.50 g/mol. Its IUPAC name is ethyl 2-imidazol-1-yl-7-(2-trimethylsilylethoxymethyl)purine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-imidazol-1-yl-7-(2-trimethylsilylethoxymethyl)purine-6-carboxylate
PubChem CID155786281
Molecular FormulaC17H24N6O3Si
Molecular Weight388.50 g/mol
Exact Mass388.17
IUPAC Nameethyl 2-imidazol-1-yl-7-(2-trimethylsilylethoxymethyl)purine-6-carboxylate
SMILESCCOC(=O)c1nc(-n2ccnc2)nc2ncn(COCC[Si](C)(C)C)c12
InChIInChI=1S/C17H24N6O3Si/c1-5-26-16(24)13-14-15(21-17(20-13)22-7-6-18-10-22)19-11-23(14)12-25-8-9-27(2,3)4/h6-7,10-11H,5,8-9,12H2,1-4H3
InChIKeyXEXMKXKUAZAJED-UHFFFAOYSA-N
XLogP2.50
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 52.50
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-imidazol-1-yl-7-(2-trimethylsilylethoxymethyl)purine-6-carboxylate?
The IUPAC name of ethyl 2-imidazol-1-yl-7-(2-trimethylsilylethoxymethyl)purine-6-carboxylate (CID 155786281) is ethyl 2-imidazol-1-yl-7-(2-trimethylsilylethoxymethyl)purine-6-carboxylate.
What is the SMILES notation for ethyl 2-imidazol-1-yl-7-(2-trimethylsilylethoxymethyl)purine-6-carboxylate?
The canonical SMILES for ethyl 2-imidazol-1-yl-7-(2-trimethylsilylethoxymethyl)purine-6-carboxylate is CCOC(=O)c1nc(-n2ccnc2)nc2ncn(COCC[Si](C)(C)C)c12.
What is the InChIKey of ethyl 2-imidazol-1-yl-7-(2-trimethylsilylethoxymethyl)purine-6-carboxylate?
The InChIKey is XEXMKXKUAZAJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O3Si/c1-5-26-16(24)13-14-15(21-17(20-13)22-7-6-18-10-22)19-11-23(14)12-25-8-9-27(2,3)4/h6-7,10-11H,5,8-9,12H2,1-4H3.
What are the key properties of ethyl 2-imidazol-1-yl-7-(2-trimethylsilylethoxymethyl)purine-6-carboxylate?
ethyl 2-imidazol-1-yl-7-(2-trimethylsilylethoxymethyl)purine-6-carboxylate has a molecular weight of 388.50 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-imidazol-1-yl-7-(2-trimethylsilylethoxymethyl)purine-6-carboxylate is sourced from PubChem (CID 155786281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).