7-benzyl-8-chloro-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;iodoethane;3-(trifluoromethoxy)phenol

C92H90ClF12IN16O18Si2 — CID 158308648

About 7-benzyl-8-chloro-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;iodoethane;3-(trifluoromethoxy)phenol

7-benzyl-8-chloro-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;iodoethane;3-(trifluoromethoxy)phenol (PubChem CID 158308648) has the molecular formula C92H90ClF12IN16O18Si2 and a molecular weight of 2154.33 g/mol. Its IUPAC name is 7-benzyl-8-chloro-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;iodoethane;3-(trifluoromethoxy)phenol.

Molecular Properties

• Compound Name: 7-benzyl-8-chloro-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;iodoethane;3-(trifluoromethoxy)phenol
• PubChem CID: 158308648
• Molecular Formula: C92H90ClF12IN16O18Si2
• Molecular Weight: 2154.33 g/mol
• Exact Mass: 2152.47
• IUPAC Name: 7-benzyl-8-chloro-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;iodoethane;3-(trifluoromethoxy)phenol
• SMILES: CCI.CCn1c(=O)[nH]c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccccc1.C[Si](C)(C)CCOCn1c(=O)[nH]c(=O)c2c1nc(Cl)n2Cc1ccccc1.C[Si](C)(C)CCOCn1c(=O)[nH]c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccccc1.O=c1[nH]c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccccc2)[nH]1.Oc1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C25H27F3N4O5Si.C21H17F3N4O4.C19H13F3N4O4.C18H23ClN4O3Si.C7H5F3O2.C2H5I/c1-38(2,3)13-12-35-16-32-21-20(22(33)30-23(32)34)31(15-17-8-5-4-6-9-17)24(29-21)36-18-10-7-11-19(14-18)37-25(26,27)28;1-2-27-17-16(18(29)26-19(27)30)28(12-13-7-4-3-5-8-13)20(25-17)31-14-9-6-10-15(11-14)32-21(22,23)24;20-19(21,22)30-13-8-4-7-12(9-13)29-18-24-15-14(16(27)25-17(28)23-15)26(18)10-11-5-2-1-3-6-11;1-27(2,3)10-9-26-12-23-15-14(16(24)21-18(23)25)22(17(19)20-15)11-13-7-5-4-6-8-13;8-7(9,10)12-6-3-1-2-5(11)4-6;1-2-3/h4-11,14H,12-13,15-16H2,1-3H3,(H,30,33,34);3-11H,2,12H2,1H3,(H,26,29,30);1-9H,10H2,(H2,23,25,27,28);4-8H,9-12H2,1-3H3,(H,21,24,25);1-4,11H;2H2,1H3
• InChIKey: GNKGEKBLLKZRSC-UHFFFAOYSA-N
• XLogP: 18.37
• TPSA: 404.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 29
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2154.33
LogP ≤ 5	18.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-chloro-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;iodoethane;3-(trifluoromethoxy)phenol?

The IUPAC name of 7-benzyl-8-chloro-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;iodoethane;3-(trifluoromethoxy)phenol (CID 158308648) is 7-benzyl-8-chloro-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;iodoethane;3-(trifluoromethoxy)phenol.

What is the SMILES notation for 7-benzyl-8-chloro-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;iodoethane;3-(trifluoromethoxy)phenol?

The canonical SMILES for 7-benzyl-8-chloro-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;iodoethane;3-(trifluoromethoxy)phenol is CCI.CCn1c(=O)[nH]c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccccc1.C[Si](C)(C)CCOCn1c(=O)[nH]c(=O)c2c1nc(Cl)n2Cc1ccccc1.C[Si](C)(C)CCOCn1c(=O)[nH]c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccccc1.O=c1[nH]c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccccc2)[nH]1.Oc1cccc(OC(F)(F)F)c1.

What is the InChIKey of 7-benzyl-8-chloro-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;iodoethane;3-(trifluoromethoxy)phenol?

The InChIKey is GNKGEKBLLKZRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O5Si.C21H17F3N4O4.C19H13F3N4O4.C18H23ClN4O3Si.C7H5F3O2.C2H5I/c1-38(2,3)13-12-35-16-32-21-20(22(33)30-23(32)34)31(15-17-8-5-4-6-9-17)24(29-21)36-18-10-7-11-19(14-18)37-25(26,27)28;1-2-27-17-16(18(29)26-19(27)30)28(12-13-7-4-3-5-8-13)20(25-17)31-14-9-6-10-15(11-14)32-21(22,23)24;20-19(21,22)30-13-8-4-7-12(9-13)29-18-24-15-14(16(27)25-17(28)23-15)26(18)10-11-5-2-1-3-6-11;1-27(2,3)10-9-26-12-23-15-14(16(24)21-18(23)25)22(17(19)20-15)11-13-7-5-4-6-8-13;8-7(9,10)12-6-3-1-2-5(11)4-6;1-2-3/h4-11,14H,12-13,15-16H2,1-3H3,(H,30,33,34);3-11H,2,12H2,1H3,(H,26,29,30);1-9H,10H2,(H2,23,25,27,28);4-8H,9-12H2,1-3H3,(H,21,24,25);1-4,11H;2H2,1H3.

What are the key properties of 7-benzyl-8-chloro-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;iodoethane;3-(trifluoromethoxy)phenol?

7-benzyl-8-chloro-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;iodoethane;3-(trifluoromethoxy)phenol has a molecular weight of 2154.33 g/mol, XLogP of 18.37, 29 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-8-chloro-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;iodoethane;3-(trifluoromethoxy)phenol is sourced from PubChem (CID 158308648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).