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

C27H37F3N4O7Si — CID 90402780

IUPAC3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2COCC[Si](C)(C)C
InChIInChI=1S/C27H37F3N4O7Si/c1-32-23-22(24(35)33(26(32)36)12-8-14-39-21-11-5-6-13-38-21)34(18-37-15-16-42(2,3)4)25(31-23)40-19-9-7-10-20(17-19)41-27(28,29)30/h7,9-10,17,21H,5-6,8,11-16,18H2,1-4H3
InChIKeyLQZXPEQGLNELFN-UHFFFAOYSA-N
MW614.69 g/mol
LogP4.83
Rot. Bonds13

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

3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (PubChem CID 90402780) has the molecular formula C27H37F3N4O7Si and a molecular weight of 614.69 g/mol. Its IUPAC name is 3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
PubChem CID90402780
Molecular FormulaC27H37F3N4O7Si
Molecular Weight614.69 g/mol
Exact Mass614.24
IUPAC Name3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2COCC[Si](C)(C)C
InChIInChI=1S/C27H37F3N4O7Si/c1-32-23-22(24(35)33(26(32)36)12-8-14-39-21-11-5-6-13-38-21)34(18-37-15-16-42(2,3)4)25(31-23)40-19-9-7-10-20(17-19)41-27(28,29)30/h7,9-10,17,21H,5-6,8,11-16,18H2,1-4H3
InChIKeyLQZXPEQGLNELFN-UHFFFAOYSA-N
XLogP4.83
TPSA107.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.69
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The IUPAC name of 3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (CID 90402780) is 3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is Cn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2COCC[Si](C)(C)C.
What is the InChIKey of 3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The InChIKey is LQZXPEQGLNELFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F3N4O7Si/c1-32-23-22(24(35)33(26(32)36)12-8-14-39-21-11-5-6-13-38-21)34(18-37-15-16-42(2,3)4)25(31-23)40-19-9-7-10-20(17-19)41-27(28,29)30/h7,9-10,17,21H,5-6,8,11-16,18H2,1-4H3.
What are the key properties of 3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione has a molecular weight of 614.69 g/mol, XLogP of 4.83, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is sourced from PubChem (CID 90402780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).