2-butan-2-ylsulfanyl-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propylsulfanylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid)

C103H130F15N25O19S5 — CID 159769911

About 2-butan-2-ylsulfanyl-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propylsulfanylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid)

2-butan-2-ylsulfanyl-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propylsulfanylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 159769911) has the molecular formula C103H130F15N25O19S5 and a molecular weight of 2467.63 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propylsulfanylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-butan-2-ylsulfanyl-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propylsulfanylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159769911
• Molecular Formula: C103H130F15N25O19S5
• Molecular Weight: 2467.63 g/mol
• Exact Mass: 2465.83
• IUPAC Name: 2-butan-2-ylsulfanyl-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propylsulfanylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2nc(SC(C)C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SC(C)CC)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SC3CCCC3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SCCC(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SCCC)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/C20H27N5OS.C19H27N5OS.2C18H23N5O3S.C18H25N5OS.5C2HF3O2/c1-3-4-14-25-16-17(21-19(25)24-12-8-5-9-13-24)22-20(23(2)18(16)26)27-15-10-6-7-11-15;1-5-7-13-24-15-16(20-18(24)23-11-9-8-10-12-23)21-19(22(4)17(15)25)26-14(3)6-2;1-4-5-11-23-13-14(19-17(23)22-9-7-6-8-10-22)20-18(21(3)15(13)24)27-12(2)16(25)26;1-3-4-11-23-14-15(19-17(23)22-9-6-5-7-10-22)20-18(21(2)16(14)26)27-12-8-13(24)25;1-4-6-12-23-14-15(19-17(23)22-10-8-7-9-11-22)20-18(25-13-5-2)21(3)16(14)24;5*3-2(4,5)1(6)7/h15H,5-14H2,1-2H3;14H,6,8-13H2,1-4H3;12H,6-11H2,1-3H3,(H,25,26);5-12H2,1-2H3,(H,24,25);5,7-13H2,1-3H3;5*(H,6,7)
• InChIKey: SXRPIZHSTRMMOR-UHFFFAOYSA-N
• XLogP: 15.44
• TPSA: 540.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 42
• Rotatable Bonds: 25
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2467.63
LogP ≤ 5	15.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propylsulfanylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-butan-2-ylsulfanyl-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propylsulfanylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid) (CID 159769911) is 2-butan-2-ylsulfanyl-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propylsulfanylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-butan-2-ylsulfanyl-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propylsulfanylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-butan-2-ylsulfanyl-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propylsulfanylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2nc(SC(C)C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SC(C)CC)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SC3CCCC3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SCCC(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SCCC)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-butan-2-ylsulfanyl-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propylsulfanylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid)?

The InChIKey is SXRPIZHSTRMMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5OS.C19H27N5OS.2C18H23N5O3S.C18H25N5OS.5C2HF3O2/c1-3-4-14-25-16-17(21-19(25)24-12-8-5-9-13-24)22-20(23(2)18(16)26)27-15-10-6-7-11-15;1-5-7-13-24-15-16(20-18(24)23-11-9-8-10-12-23)21-19(22(4)17(15)25)26-14(3)6-2;1-4-5-11-23-13-14(19-17(23)22-9-7-6-8-10-22)20-18(21(3)15(13)24)27-12(2)16(25)26;1-3-4-11-23-14-15(19-17(23)22-9-6-5-7-10-22)20-18(21(2)16(14)26)27-12-8-13(24)25;1-4-6-12-23-14-15(19-17(23)22-10-8-7-9-11-22)20-18(25-13-5-2)21(3)16(14)24;5*3-2(4,5)1(6)7/h15H,5-14H2,1-2H3;14H,6,8-13H2,1-4H3;12H,6-11H2,1-3H3,(H,25,26);5-12H2,1-2H3,(H,24,25);5,7-13H2,1-3H3;5*(H,6,7).

What are the key properties of 2-butan-2-ylsulfanyl-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propylsulfanylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid)?

2-butan-2-ylsulfanyl-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propylsulfanylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2467.63 g/mol, XLogP of 15.44, 25 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-ylsulfanyl-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propylsulfanylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159769911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).