7-benzyl-1-butyl-8-chloro-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(trifluoromethoxy)phenol

C58H71ClF6N8O10Si2 — CID 158179457

IUPAC7-benzyl-1-butyl-8-chloro-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(trifluoromethoxy)phenol
SMILESCCCCn1c(=O)c2c(nc(Cl)n2Cc2ccccc2)n(COCC[Si](C)(C)C)c1=O.CCCCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccccc2)n(COCC[Si](C)(C)C)c1=O.Oc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C29H35F3N4O5Si.C22H31ClN4O3Si.C7H5F3O2/c1-5-6-15-34-26(37)24-25(36(28(34)38)20-39-16-17-42(2,3)4)33-27(35(24)19-21-11-8-7-9-12-21)40-22-13-10-14-23(18-22)41-29(30,31)32;1-5-6-12-25-20(28)18-19(27(22(25)29)16-30-13-14-31(2,3)4)24-21(23)26(18)15-17-10-8-7-9-11-17;8-7(9,10)12-6-3-1-2-5(11)4-6/h7-14,18H,5-6,15-17,19-20H2,1-4H3;7-11H,5-6,12-16H2,1-4H3;1-4,11H
InChIKeyFYJZZVOZTUGXTD-UHFFFAOYSA-N
MW1245.86 g/mol
LogP12.68
Rot. Bonds24

About 7-benzyl-1-butyl-8-chloro-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(trifluoromethoxy)phenol

7-benzyl-1-butyl-8-chloro-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(trifluoromethoxy)phenol (PubChem CID 158179457) has the molecular formula C58H71ClF6N8O10Si2 and a molecular weight of 1245.86 g/mol. Its IUPAC name is 7-benzyl-1-butyl-8-chloro-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name7-benzyl-1-butyl-8-chloro-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(trifluoromethoxy)phenol
PubChem CID158179457
Molecular FormulaC58H71ClF6N8O10Si2
Molecular Weight1245.86 g/mol
Exact Mass1244.44
IUPAC Name7-benzyl-1-butyl-8-chloro-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(trifluoromethoxy)phenol
SMILESCCCCn1c(=O)c2c(nc(Cl)n2Cc2ccccc2)n(COCC[Si](C)(C)C)c1=O.CCCCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccccc2)n(COCC[Si](C)(C)C)c1=O.Oc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C29H35F3N4O5Si.C22H31ClN4O3Si.C7H5F3O2/c1-5-6-15-34-26(37)24-25(36(28(34)38)20-39-16-17-42(2,3)4)33-27(35(24)19-21-11-8-7-9-12-21)40-22-13-10-14-23(18-22)41-29(30,31)32;1-5-6-12-25-20(28)18-19(27(22(25)29)16-30-13-14-31(2,3)4)24-21(23)26(18)15-17-10-8-7-9-11-17;8-7(9,10)12-6-3-1-2-5(11)4-6/h7-14,18H,5-6,15-17,19-20H2,1-4H3;7-11H,5-6,12-16H2,1-4H3;1-4,11H
InChIKeyFYJZZVOZTUGXTD-UHFFFAOYSA-N
XLogP12.68
TPSA190.02 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001245.86
LogP ≤ 512.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 7-benzyl-1-butyl-8-chloro-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(trifluoromethoxy)phenol with MolForge

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Related Compounds

7-[(4-Chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(trifluoromethyloxy)phenoxy]purine-2,6-dione
CID 85473438
1-[(2-Fluorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione
CID 1303047
8-(3-methoxyphenoxy)-1,3-dimethyl-7-[3-(trifluoromethyl)benzyl]-3,7-dihydro-1H-purine-2,6-dione
CID 3516530
7-(2-fluorobenzyl)-8-(3-methoxyphenoxy)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 4280649
7-(4-fluorobenzyl)-8-(3-methoxyphenoxy)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 24015423
1-(3-Hydroxypropyl)-7-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402334
7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-(3-(trifluoromethoxy)phenoxy)-1H-purine-2,6(3H,7H)-dione
CID 90402349
7-[[4-[(Dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402352
7-(4-chlorobenzyl)-3-methyl-1-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)-8-(3-(trifluoromethoxy)phenoxy)-1H-purine-2,6(3H,7H)-dione
CID 90402487
7-[(4-Fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402583
4-[[1-(3-Hydroxypropyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzonitrile
CID 90402632
7-benzyl-1-(3-hydroxypropyl)-8-(3-(trifluoromethoxy)phenoxy)-1H-purine-2,6(3H,7H)-dione
CID 90402636

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-butyl-8-chloro-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(trifluoromethoxy)phenol?
The IUPAC name of 7-benzyl-1-butyl-8-chloro-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(trifluoromethoxy)phenol (CID 158179457) is 7-benzyl-1-butyl-8-chloro-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(trifluoromethoxy)phenol.
What is the SMILES notation for 7-benzyl-1-butyl-8-chloro-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(trifluoromethoxy)phenol?
The canonical SMILES for 7-benzyl-1-butyl-8-chloro-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(trifluoromethoxy)phenol is CCCCn1c(=O)c2c(nc(Cl)n2Cc2ccccc2)n(COCC[Si](C)(C)C)c1=O.CCCCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccccc2)n(COCC[Si](C)(C)C)c1=O.Oc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 7-benzyl-1-butyl-8-chloro-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(trifluoromethoxy)phenol?
The InChIKey is FYJZZVOZTUGXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O5Si.C22H31ClN4O3Si.C7H5F3O2/c1-5-6-15-34-26(37)24-25(36(28(34)38)20-39-16-17-42(2,3)4)33-27(35(24)19-21-11-8-7-9-12-21)40-22-13-10-14-23(18-22)41-29(30,31)32;1-5-6-12-25-20(28)18-19(27(22(25)29)16-30-13-14-31(2,3)4)24-21(23)26(18)15-17-10-8-7-9-11-17;8-7(9,10)12-6-3-1-2-5(11)4-6/h7-14,18H,5-6,15-17,19-20H2,1-4H3;7-11H,5-6,12-16H2,1-4H3;1-4,11H.
What are the key properties of 7-benzyl-1-butyl-8-chloro-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(trifluoromethoxy)phenol?
7-benzyl-1-butyl-8-chloro-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(trifluoromethoxy)phenol has a molecular weight of 1245.86 g/mol, XLogP of 12.68, 24 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-butyl-8-chloro-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;3-(trifluoromethoxy)phenol is sourced from PubChem (CID 158179457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).