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

C51H54F6N8O10Si — CID 160832727

IUPAC7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione
SMILESCCCCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccccc2)n(COCC[Si](C)(C)C)c1=O.O=c1[nH]c2nc(Oc3cccc(OC(F)(F)F)c3)n(Cc3ccccc3)c2c(=O)n1CCCO
InChIInChI=1S/C29H35F3N4O5Si.C22H19F3N4O5/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;23-22(24,25)34-16-9-4-8-15(12-16)33-21-27-18-17(29(21)13-14-6-2-1-3-7-14)19(31)28(10-5-11-30)20(32)26-18/h7-14,18H,5-6,15-17,19-20H2,1-4H3;1-4,6-9,12,30H,5,10-11,13H2,(H,26,32)
InChIKeySGZYBXTYBWRZIQ-UHFFFAOYSA-N
MW1081.11 g/mol
LogP9.22
Rot. Bonds21

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

7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione (PubChem CID 160832727) has the molecular formula C51H54F6N8O10Si and a molecular weight of 1081.11 g/mol. Its IUPAC name is 7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione
PubChem CID160832727
Molecular FormulaC51H54F6N8O10Si
Molecular Weight1081.11 g/mol
Exact Mass1080.36
IUPAC Name7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione
SMILESCCCCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccccc2)n(COCC[Si](C)(C)C)c1=O.O=c1[nH]c2nc(Oc3cccc(OC(F)(F)F)c3)n(Cc3ccccc3)c2c(=O)n1CCCO
InChIInChI=1S/C29H35F3N4O5Si.C22H19F3N4O5/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;23-22(24,25)34-16-9-4-8-15(12-16)33-21-27-18-17(29(21)13-14-6-2-1-3-7-14)19(31)28(10-5-11-30)20(32)26-18/h7-14,18H,5-6,15-17,19-20H2,1-4H3;1-4,6-9,12,30H,5,10-11,13H2,(H,26,32)
InChIKeySGZYBXTYBWRZIQ-UHFFFAOYSA-N
XLogP9.22
TPSA200.88 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.11
LogP ≤ 59.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione 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
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-[(4-Fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-(trifluoromethyl)phenoxy]purine-2,6-dione
CID 90402331
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-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

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione?
The IUPAC name of 7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione (CID 160832727) is 7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione.
What is the SMILES notation for 7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione?
The canonical SMILES for 7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione is CCCCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccccc2)n(COCC[Si](C)(C)C)c1=O.O=c1[nH]c2nc(Oc3cccc(OC(F)(F)F)c3)n(Cc3ccccc3)c2c(=O)n1CCCO.
What is the InChIKey of 7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione?
The InChIKey is SGZYBXTYBWRZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O5Si.C22H19F3N4O5/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;23-22(24,25)34-16-9-4-8-15(12-16)33-21-27-18-17(29(21)13-14-6-2-1-3-7-14)19(31)28(10-5-11-30)20(32)26-18/h7-14,18H,5-6,15-17,19-20H2,1-4H3;1-4,6-9,12,30H,5,10-11,13H2,(H,26,32).
What are the key properties of 7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione?
7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione has a molecular weight of 1081.11 g/mol, XLogP of 9.22, 21 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-butyl-8-[3-(trifluoromethoxy)phenoxy]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione is sourced from PubChem (CID 160832727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).