1-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione;1-(trifluoromethyl)cyclopentan-1-ol;1,3,7-trimethylpurine-2,6-dione

C29H35F9N8O6 — CID 145301431

IUPAC1-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione;1-(trifluoromethyl)cyclopentan-1-ol;1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1cnc2c1c(=O)n(CC1CC(C(O)(C(F)(F)F)C(F)(F)F)C1)c(=O)n2C.OC1(C(F)(F)F)CCCC1
InChIInChI=1S/C15H16F6N4O3.C8H10N4O2.C6H9F3O/c1-23-6-22-10-9(23)11(26)25(12(27)24(10)2)5-7-3-8(4-7)13(28,14(16,17)18)15(19,20)21;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;7-6(8,9)5(10)3-1-2-4-5/h6-8,28H,3-5H2,1-2H3;4H,1-3H3;10H,1-4H2
InChIKeyCATNGBQGFLCZMV-UHFFFAOYSA-N
MW762.63 g/mol
LogP2.14
Rot. Bonds3

About 1-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione;1-(trifluoromethyl)cyclopentan-1-ol;1,3,7-trimethylpurine-2,6-dione

1-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione;1-(trifluoromethyl)cyclopentan-1-ol;1,3,7-trimethylpurine-2,6-dione (PubChem CID 145301431) has the molecular formula C29H35F9N8O6 and a molecular weight of 762.63 g/mol. Its IUPAC name is 1-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione;1-(trifluoromethyl)cyclopentan-1-ol;1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione;1-(trifluoromethyl)cyclopentan-1-ol;1,3,7-trimethylpurine-2,6-dione
PubChem CID145301431
Molecular FormulaC29H35F9N8O6
Molecular Weight762.63 g/mol
Exact Mass762.25
IUPAC Name1-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione;1-(trifluoromethyl)cyclopentan-1-ol;1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1cnc2c1c(=O)n(CC1CC(C(O)(C(F)(F)F)C(F)(F)F)C1)c(=O)n2C.OC1(C(F)(F)F)CCCC1
InChIInChI=1S/C15H16F6N4O3.C8H10N4O2.C6H9F3O/c1-23-6-22-10-9(23)11(26)25(12(27)24(10)2)5-7-3-8(4-7)13(28,14(16,17)18)15(19,20)21;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;7-6(8,9)5(10)3-1-2-4-5/h6-8,28H,3-5H2,1-2H3;4H,1-3H3;10H,1-4H2
InChIKeyCATNGBQGFLCZMV-UHFFFAOYSA-N
XLogP2.14
TPSA164.10 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.63
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 1-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione;1-(trifluoromethyl)cyclopentan-1-ol;1,3,7-trimethylpurine-2,6-dione with MolForge

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Related Compounds

1-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione
CID 121279253
1-[[(1R,3S)-3-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione
CID 141439483
3-ethynyl-1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-7-methylpurine-2,6-dione
CID 130333203
1-[(4-acetylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]methyl]purine-2,6-dione
CID 158889283
hydroxysilane;1,3,7-trimethylpurine-2,6-dione
CID 159880606
1-[2-(4-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione
CID 129099904
1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione
CID 121279311
1,3,7-trimethylpurine-2,6-dione
CID 131953138
ethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione
CID 122445304
iron;1,3,7-trimethylpurine-2,6-dione
CID 158445461
1-[[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]methyl]-3,7-dimethylpurine-2,6-dione
CID 54563322
3,7-dimethyl-1-[[5-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl]purine-2,6-dione
CID 121279368

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione;1-(trifluoromethyl)cyclopentan-1-ol;1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 1-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione;1-(trifluoromethyl)cyclopentan-1-ol;1,3,7-trimethylpurine-2,6-dione (CID 145301431) is 1-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione;1-(trifluoromethyl)cyclopentan-1-ol;1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 1-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione;1-(trifluoromethyl)cyclopentan-1-ol;1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 1-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione;1-(trifluoromethyl)cyclopentan-1-ol;1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1cnc2c1c(=O)n(CC1CC(C(O)(C(F)(F)F)C(F)(F)F)C1)c(=O)n2C.OC1(C(F)(F)F)CCCC1.
What is the InChIKey of 1-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione;1-(trifluoromethyl)cyclopentan-1-ol;1,3,7-trimethylpurine-2,6-dione?
The InChIKey is CATNGBQGFLCZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F6N4O3.C8H10N4O2.C6H9F3O/c1-23-6-22-10-9(23)11(26)25(12(27)24(10)2)5-7-3-8(4-7)13(28,14(16,17)18)15(19,20)21;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;7-6(8,9)5(10)3-1-2-4-5/h6-8,28H,3-5H2,1-2H3;4H,1-3H3;10H,1-4H2.
What are the key properties of 1-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione;1-(trifluoromethyl)cyclopentan-1-ol;1,3,7-trimethylpurine-2,6-dione?
1-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione;1-(trifluoromethyl)cyclopentan-1-ol;1,3,7-trimethylpurine-2,6-dione has a molecular weight of 762.63 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione;1-(trifluoromethyl)cyclopentan-1-ol;1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 145301431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).