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

C24H31F3N4O6Si — CID 90443415

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

1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (PubChem CID 90443415) has the molecular formula C24H31F3N4O6Si and a molecular weight of 556.61 g/mol. Its IUPAC name is 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
• PubChem CID: 90443415
• Molecular Formula: C24H31F3N4O6Si
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.20
• IUPAC Name: 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
• SMILES: Cn1c(=O)n(CCC2(O)CC2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2COCC[Si](C)(C)C
• InChI: InChI=1S/C24H31F3N4O6Si/c1-29-19-18(20(32)30(22(29)33)11-10-23(34)8-9-23)31(15-35-12-13-38(2,3)4)21(28-19)36-16-6-5-7-17(14-16)37-24(25,26)27/h5-7,14,34H,8-13,15H2,1-4H3
• InChIKey: TXAZYGVFJYJXFC-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 109.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (CID 90443415) is 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

What is the SMILES notation for 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?

The canonical SMILES for 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is Cn1c(=O)n(CCC2(O)CC2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2COCC[Si](C)(C)C.

What is the InChIKey of 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?

The InChIKey is TXAZYGVFJYJXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N4O6Si/c1-29-19-18(20(32)30(22(29)33)11-10-23(34)8-9-23)31(15-35-12-13-38(2,3)4)21(28-19)36-16-6-5-7-17(14-16)37-24(25,26)27/h5-7,14,34H,8-13,15H2,1-4H3.

What are the key properties of 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?

1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione has a molecular weight of 556.61 g/mol, XLogP of 3.81, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is sourced from PubChem (CID 90443415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).