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

C44H40F6N8O9Si — CID 161043803

IUPAC7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESC[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
InChIInChI=1S/C25H27F3N4O5Si.C19H13F3N4O4/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;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/h4-11,14H,12-13,15-16H2,1-3H3,(H,30,33,34);1-9H,10H2,(H2,23,25,27,28)
InChIKeyUBFRYCLJBHZOGX-UHFFFAOYSA-N
MW966.92 g/mol
LogP8.09
Rot. Bonds15

About 7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)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 (PubChem CID 161043803) has the molecular formula C44H40F6N8O9Si and a molecular weight of 966.92 g/mol. Its IUPAC name is 7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione
PubChem CID161043803
Molecular FormulaC44H40F6N8O9Si
Molecular Weight966.92 g/mol
Exact Mass966.26
IUPAC Name7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESC[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
InChIInChI=1S/C25H27F3N4O5Si.C19H13F3N4O4/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;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/h4-11,14H,12-13,15-16H2,1-3H3,(H,30,33,34);1-9H,10H2,(H2,23,25,27,28)
InChIKeyUBFRYCLJBHZOGX-UHFFFAOYSA-N
XLogP8.09
TPSA202.37 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.92
LogP ≤ 58.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Related Compounds

1-[(2-Fluorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione
CID 1303047
7-(3-methoxybenzyl)-8-(3-methoxyphenoxy)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 1227355
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
8-(3-Aminopiperidin-1-yl)-3-benzyl-7-[[2-(difluoromethoxy)phenyl]methyl]purine-2,6-dione;8-(3-aminopiperidin-1-yl)-7-[(3-fluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 69861812
7-[(2,5-Difluorophenyl)methyl]-8-[2-(3,5-dimethoxyphenyl)ethylamino]-1,3-dimethylpurine-2,6-dione
CID 71029619
7-[(2,6-Difluorophenyl)methyl]-8-[2-(3,5-dimethoxyphenyl)ethylamino]-1,3-dimethylpurine-2,6-dione
CID 71029674
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

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The IUPAC name of 7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione (CID 161043803) is 7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The canonical SMILES for 7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione is 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.
What is the InChIKey of 7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The InChIKey is UBFRYCLJBHZOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O5Si.C19H13F3N4O4/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;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/h4-11,14H,12-13,15-16H2,1-3H3,(H,30,33,34);1-9H,10H2,(H2,23,25,27,28).
What are the key properties of 7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)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 has a molecular weight of 966.92 g/mol, XLogP of 8.09, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione is sourced from PubChem (CID 161043803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).