3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

C42H51F6N7O12Si — CID 158091819

About 3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (PubChem CID 158091819) has the molecular formula C42H51F6N7O12Si and a molecular weight of 987.98 g/mol. Its IUPAC name is 3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
• PubChem CID: 158091819
• Molecular Formula: C42H51F6N7O12Si
• Molecular Weight: 987.98 g/mol
• Exact Mass: 987.33
• IUPAC Name: 3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
• SMILES: CCCOCCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2COCC[Si](C)(C)C)n(C)c1=O.Cn1c2c(c(=O)n(CCOCCO)c1=O)CC(Oc1cccc(OC(F)(F)F)c1)=N2
• InChI: InChI=1S/C24H33F3N4O6Si.C18H18F3N3O6/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;1-23-15-13(16(26)24(17(23)27)5-7-28-8-6-25)10-14(22-15)29-11-3-2-4-12(9-11)30-18(19,20)21/h7-9,15H,6,10-14,16H2,1-5H3;2-4,9,25H,5-8,10H2,1H3
• InChIKey: FOEROUWLEGRJJF-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 203.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.98
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?

The IUPAC name of 3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (CID 158091819) is 3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

What is the SMILES notation for 3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?

The canonical SMILES for 3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;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.Cn1c2c(c(=O)n(CCOCCO)c1=O)CC(Oc1cccc(OC(F)(F)F)c1)=N2.

What is the InChIKey of 3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?

The InChIKey is FOEROUWLEGRJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N4O6Si.C18H18F3N3O6/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;1-23-15-13(16(26)24(17(23)27)5-7-28-8-6-25)10-14(22-15)29-11-3-2-4-12(9-11)30-18(19,20)21/h7-9,15H,6,10-14,16H2,1-5H3;2-4,9,25H,5-8,10H2,1H3.

What are the key properties of 3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?

3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione has a molecular weight of 987.98 g/mol, XLogP of 5.45, 20 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-1-(2-propoxyethyl)-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is sourced from PubChem (CID 158091819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).