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

C23H31F3N4O6Si — CID 90402694

IUPAC1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCC(O)CCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2COCC[Si](C)(C)C)n(C)c1=O
InChIInChI=1S/C23H31F3N4O6Si/c1-15(31)9-10-29-20(32)18-19(28(2)22(29)33)27-21(30(18)14-34-11-12-37(3,4)5)35-16-7-6-8-17(13-16)36-23(24,25)26/h6-8,13,15,31H,9-12,14H2,1-5H3
InChIKeyLQCXNFVFODFRLN-UHFFFAOYSA-N
MW544.60 g/mol
LogP3.67
Rot. Bonds11

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

1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (PubChem CID 90402694) has the molecular formula C23H31F3N4O6Si and a molecular weight of 544.60 g/mol. Its IUPAC name is 1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

Molecular Properties

Compound Name1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
PubChem CID90402694
Molecular FormulaC23H31F3N4O6Si
Molecular Weight544.60 g/mol
Exact Mass544.20
IUPAC Name1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCC(O)CCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2COCC[Si](C)(C)C)n(C)c1=O
InChIInChI=1S/C23H31F3N4O6Si/c1-15(31)9-10-29-20(32)18-19(28(2)22(29)33)27-21(30(18)14-34-11-12-37(3,4)5)35-16-7-6-8-17(13-16)36-23(24,25)26/h6-8,13,15,31H,9-12,14H2,1-5H3
InChIKeyLQCXNFVFODFRLN-UHFFFAOYSA-N
XLogP3.67
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 53.67
H-Bond Donors ≤ 51
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 1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The IUPAC name of 1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (CID 90402694) is 1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.
What is the SMILES notation for 1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The canonical SMILES for 1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is CC(O)CCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2COCC[Si](C)(C)C)n(C)c1=O.
What is the InChIKey of 1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The InChIKey is LQCXNFVFODFRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N4O6Si/c1-15(31)9-10-29-20(32)18-19(28(2)22(29)33)27-21(30(18)14-34-11-12-37(3,4)5)35-16-7-6-8-17(13-16)36-23(24,25)26/h6-8,13,15,31H,9-12,14H2,1-5H3.
What are the key properties of 1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione has a molecular weight of 544.60 g/mol, XLogP of 3.67, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is sourced from PubChem (CID 90402694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).