2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfinyl-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-sulfanylidene-3H-purin-6-one;pentakis(2,2,2-trifluoroacetic acid)

C96H120F15N25O18S5 — CID 159487483

About 2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfinyl-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-sulfanylidene-3H-purin-6-one;pentakis(2,2,2-trifluoroacetic acid)

2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfinyl-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-sulfanylidene-3H-purin-6-one;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 159487483) has the molecular formula C96H120F15N25O18S5 and a molecular weight of 2357.48 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfinyl-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-sulfanylidene-3H-purin-6-one;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfinyl-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-sulfanylidene-3H-purin-6-one;pentakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159487483
• Molecular Formula: C96H120F15N25O18S5
• Molecular Weight: 2357.48 g/mol
• Exact Mass: 2355.76
• IUPAC Name: 2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfinyl-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-sulfanylidene-3H-purin-6-one;pentakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2[nH]c(=S)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(S(=O)CC)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SC(C)(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SC(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SCC(=O)O)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.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H27N5OS.C18H25N5OS.C17H21N5O3S.C17H23N5O2S.C15H19N5OS.5C2HF3O2/c1-6-7-13-24-14-15(20-17(24)23-11-9-8-10-12-23)21-18(22(5)16(14)25)26-19(2,3)4;1-5-6-12-23-14-15(19-17(23)22-10-8-7-9-11-22)20-18(25-13(2)3)21(4)16(14)24;1-3-4-10-22-13-14(18-16(22)21-8-6-5-7-9-21)19-17(20(2)15(13)25)26-11-12(23)24;1-4-6-12-22-13-14(18-16(22)21-10-8-7-9-11-21)19-17(25(24)5-2)20(3)15(13)23;1-3-4-10-20-11-12(17-15(22)18(2)13(11)21)16-14(20)19-8-6-5-7-9-19;5*3-2(4,5)1(6)7/h8-13H2,1-5H3;13H,7-12H2,1-4H3;5-11H2,1-2H3,(H,23,24);5,7-12H2,1-3H3;5-10H2,1-2H3,(H,17,22);5*(H,6,7)
• InChIKey: TZSRPSQKCXFFDX-UHFFFAOYSA-N
• XLogP: 13.24
• TPSA: 523.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 40
• Rotatable Bonds: 18
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2357.48
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfinyl-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-sulfanylidene-3H-purin-6-one;pentakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfinyl-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-sulfanylidene-3H-purin-6-one;pentakis(2,2,2-trifluoroacetic acid) (CID 159487483) is 2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfinyl-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-sulfanylidene-3H-purin-6-one;pentakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfinyl-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-sulfanylidene-3H-purin-6-one;pentakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfinyl-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-sulfanylidene-3H-purin-6-one;pentakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2[nH]c(=S)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(S(=O)CC)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SC(C)(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SC(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SCC(=O)O)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.O=C(O)C(F)(F)F.

What is the InChIKey of 2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfinyl-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-sulfanylidene-3H-purin-6-one;pentakis(2,2,2-trifluoroacetic acid)?

The InChIKey is TZSRPSQKCXFFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS.C18H25N5OS.C17H21N5O3S.C17H23N5O2S.C15H19N5OS.5C2HF3O2/c1-6-7-13-24-14-15(20-17(24)23-11-9-8-10-12-23)21-18(22(5)16(14)25)26-19(2,3)4;1-5-6-12-23-14-15(19-17(23)22-10-8-7-9-11-22)20-18(25-13(2)3)21(4)16(14)24;1-3-4-10-22-13-14(18-16(22)21-8-6-5-7-9-21)19-17(20(2)15(13)25)26-11-12(23)24;1-4-6-12-22-13-14(18-16(22)21-10-8-7-9-11-21)19-17(25(24)5-2)20(3)15(13)23;1-3-4-10-20-11-12(17-15(22)18(2)13(11)21)16-14(20)19-8-6-5-7-9-19;5*3-2(4,5)1(6)7/h8-13H2,1-5H3;13H,7-12H2,1-4H3;5-11H2,1-2H3,(H,23,24);5,7-12H2,1-3H3;5-10H2,1-2H3,(H,17,22);5*(H,6,7).

What are the key properties of 2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfinyl-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-sulfanylidene-3H-purin-6-one;pentakis(2,2,2-trifluoroacetic acid)?

2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfinyl-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-sulfanylidene-3H-purin-6-one;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2357.48 g/mol, XLogP of 13.24, 18 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfinyl-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-sulfanylidene-3H-purin-6-one;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159487483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).