3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

C24H33F3N4O6Si — CID 90440981

IUPAC3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCCCOCCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2COCC[Si](C)(C)C)n(C)c1=O
InChIInChI=1S/C24H33F3N4O6Si/c1-6-11-34-12-10-30-21(32)19-20(29(2)23(30)33)28-22(31(19)16-35-13-14-38(3,4)5)36-17-8-7-9-18(15-17)37-24(25,26)27/h7-9,15H,6,10-14,16H2,1-5H3
InChIKeyXASOBRPKZGTSCA-UHFFFAOYSA-N
MW558.63 g/mol
LogP4.33
Rot. Bonds13

About 3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (PubChem CID 90440981) has the molecular formula C24H33F3N4O6Si and a molecular weight of 558.63 g/mol. Its IUPAC name is 3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
PubChem CID90440981
Molecular FormulaC24H33F3N4O6Si
Molecular Weight558.63 g/mol
Exact Mass558.21
IUPAC Name3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCCCOCCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2COCC[Si](C)(C)C)n(C)c1=O
InChIInChI=1S/C24H33F3N4O6Si/c1-6-11-34-12-10-30-21(32)19-20(29(2)23(30)33)28-22(31(19)16-35-13-14-38(3,4)5)36-17-8-7-9-18(15-17)37-24(25,26)27/h7-9,15H,6,10-14,16H2,1-5H3
InChIKeyXASOBRPKZGTSCA-UHFFFAOYSA-N
XLogP4.33
TPSA98.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.63
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The IUPAC name of 3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (CID 90440981) is 3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is CCCOCCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2COCC[Si](C)(C)C)n(C)c1=O.
What is the InChIKey of 3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The InChIKey is XASOBRPKZGTSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N4O6Si/c1-6-11-34-12-10-30-21(32)19-20(29(2)23(30)33)28-22(31(19)16-35-13-14-38(3,4)5)36-17-8-7-9-18(15-17)37-24(25,26)27/h7-9,15H,6,10-14,16H2,1-5H3.
What are the key properties of 3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione has a molecular weight of 558.63 g/mol, XLogP of 4.33, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is sourced from PubChem (CID 90440981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).