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

C28H39F3N4O8Si — CID 90402820

IUPAC3-methyl-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCn1c(=O)n(CCOCCOC2CCCCO2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2COCC[Si](C)(C)C
InChIInChI=1S/C28H39F3N4O8Si/c1-33-24-23(25(36)34(27(33)37)11-13-38-14-15-41-22-10-5-6-12-40-22)35(19-39-16-17-44(2,3)4)26(32-24)42-20-8-7-9-21(18-20)43-28(29,30)31/h7-9,18,22H,5-6,10-17,19H2,1-4H3
InChIKeyJAOYVXWDFSHPHQ-UHFFFAOYSA-N
MW644.72 g/mol
LogP4.46
Rot. Bonds15

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

3-methyl-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (PubChem CID 90402820) has the molecular formula C28H39F3N4O8Si and a molecular weight of 644.72 g/mol. Its IUPAC name is 3-methyl-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
PubChem CID90402820
Molecular FormulaC28H39F3N4O8Si
Molecular Weight644.72 g/mol
Exact Mass644.25
IUPAC Name3-methyl-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCn1c(=O)n(CCOCCOC2CCCCO2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2COCC[Si](C)(C)C
InChIInChI=1S/C28H39F3N4O8Si/c1-33-24-23(25(36)34(27(33)37)11-13-38-14-15-41-22-10-5-6-12-40-22)35(19-39-16-17-44(2,3)4)26(32-24)42-20-8-7-9-21(18-20)43-28(29,30)31/h7-9,18,22H,5-6,10-17,19H2,1-4H3
InChIKeyJAOYVXWDFSHPHQ-UHFFFAOYSA-N
XLogP4.46
TPSA117.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.72
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-[2-(oxan-2-yloxy)ethoxy]ethyl]-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The IUPAC name of 3-methyl-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (CID 90402820) is 3-methyl-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is Cn1c(=O)n(CCOCCOC2CCCCO2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2COCC[Si](C)(C)C.
What is the InChIKey of 3-methyl-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The InChIKey is JAOYVXWDFSHPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F3N4O8Si/c1-33-24-23(25(36)34(27(33)37)11-13-38-14-15-41-22-10-5-6-12-40-22)35(19-39-16-17-44(2,3)4)26(32-24)42-20-8-7-9-21(18-20)43-28(29,30)31/h7-9,18,22H,5-6,10-17,19H2,1-4H3.
What are the key properties of 3-methyl-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
3-methyl-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione has a molecular weight of 644.72 g/mol, XLogP of 4.46, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is sourced from PubChem (CID 90402820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).