About 7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;ethyl 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;tetrakis(2,2,2-trifluoroacetic acid)
7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;ethyl 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 158483992) has the molecular formula C78H95F12N25O15S4
and a molecular weight of 1979.02 g/mol. Its IUPAC name is 7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;ethyl 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;tetrakis(2,2,2-trifluoroacetic acid).
Analyze 7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;ethyl 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;tetrakis(2,2,2-trifluoroacetic acid) with MolForge
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Frequently Asked Questions
What is the IUPAC name of 7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;ethyl 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;tetrakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;ethyl 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;tetrakis(2,2,2-trifluoroacetic acid) (CID 158483992) is 7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;ethyl 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;tetrakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;ethyl 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;tetrakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;ethyl 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2nc(SCC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SCCC(=O)OCC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SCCO)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Sc3ccccn3)n(C)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;ethyl 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is QTMGKYXTAXCGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7OS.C19H26N6O3S.C16H22N6O2S.C16H22N6OS.4C2HF3O2/c1-3-4-11-26-15-16(22-18(26)25-12-9-20-10-13-25)23-19(24(2)17(15)27)28-14-7-5-6-8-21-14;1-4-6-10-25-15-16(21-18(25)24-11-8-20-9-12-24)22-19(23(3)17(15)27)29-13-7-14(26)28-5-2;1-3-4-7-22-12-13(18-15(22)21-8-5-17-6-9-21)19-16(25-11-10-23)20(2)14(12)24;1-4-6-9-22-12-13(18-15(22)21-10-7-17-8-11-21)19-16(24-5-2)20(3)14(12)23;4*3-2(4,5)1(6)7/h5-8,20H,9-13H2,1-2H3;20H,5,7-13H2,1-3H3;17,23H,5-11H2,1-2H3;17H,5,7-11H2,1-3H3;4*(H,6,7).
What are the key properties of 7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;ethyl 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;tetrakis(2,2,2-trifluoroacetic acid)?
7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;ethyl 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1979.02 g/mol, XLogP of 4.57, 20 rotatable bonds, 9 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;ethyl 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158483992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).