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

C40H47F6N7O10Si — CID 158789302

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

1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 158789302) has the molecular formula C40H47F6N7O10Si and a molecular weight of 927.93 g/mol. Its IUPAC name is 1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 158789302
• Molecular Formula: C40H47F6N7O10Si
• Molecular Weight: 927.93 g/mol
• Exact Mass: 927.31
• IUPAC Name: 1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
• SMILES: CCCCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2COCC[Si](C)(C)C)n(C)c1=O.Cn1c2c(c(=O)n(CCCO)c1=O)CC(Oc1cccc(OC(F)(F)F)c1)=N2
• InChI: InChI=1S/C23H31F3N4O5Si.C17H16F3N3O5/c1-6-7-11-29-20(31)18-19(28(2)22(29)32)27-21(30(18)15-33-12-13-36(3,4)5)34-16-9-8-10-17(14-16)35-23(24,25)26;1-22-14-12(15(25)23(16(22)26)6-3-7-24)9-13(21-14)27-10-4-2-5-11(8-10)28-17(18,19)20/h8-10,14H,6-7,11-13,15H2,1-5H3;2,4-5,8,24H,3,6-7,9H2,1H3
• InChIKey: ISBMFFZOGBEBJV-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 184.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.93
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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

The IUPAC name of 1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 158789302) is 1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is CCCCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2COCC[Si](C)(C)C)n(C)c1=O.Cn1c2c(c(=O)n(CCCO)c1=O)CC(Oc1cccc(OC(F)(F)F)c1)=N2.

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

The InChIKey is ISBMFFZOGBEBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N4O5Si.C17H16F3N3O5/c1-6-7-11-29-20(31)18-19(28(2)22(29)32)27-21(30(18)15-33-12-13-36(3,4)5)34-16-9-8-10-17(14-16)35-23(24,25)26;1-22-14-12(15(25)23(16(22)26)6-3-7-24)9-13(21-14)27-10-4-2-5-11(8-10)28-17(18,19)20/h8-10,14H,6-7,11-13,15H2,1-5H3;2,4-5,8,24H,3,6-7,9H2,1H3.

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

1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 927.93 g/mol, XLogP of 6.19, 16 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 158789302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).