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

C95H121F15N30O17S5 — CID 157405044

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

2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-sulfanylidene-3H-purin-6-one;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 157405044) has the molecular formula C95H121F15N30O17S5 and a molecular weight of 2400.51 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-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-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-sulfanylidene-3H-purin-6-one;pentakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 157405044
• Molecular Formula: C95H121F15N30O17S5
• Molecular Weight: 2400.51 g/mol
• Exact Mass: 2398.79
• IUPAC Name: 2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-sulfanylidene-3H-purin-6-one;pentakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2[nH]c(=S)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SC(C)(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SC(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SC3CCCCC3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)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/C20H28N6OS.C18H26N6OS.C17H24N6OS.C16H20N6O3S.C14H18N6OS.5C2HF3O2/c1-3-4-12-26-16-17(22-19(26)25-13-10-21-11-14-25)23-20(24(2)18(16)27)28-15-8-6-5-7-9-15;1-6-7-10-24-13-14(20-16(24)23-11-8-19-9-12-23)21-17(22(5)15(13)25)26-18(2,3)4;1-5-6-9-23-13-14(19-16(23)22-10-7-18-8-11-22)20-17(25-12(2)3)21(4)15(13)24;1-3-4-7-22-12-13(18-15(22)21-8-5-17-6-9-21)19-16(20(2)14(12)25)26-10-11(23)24;1-3-4-7-20-10-11(17-14(22)18(2)12(10)21)16-13(20)19-8-5-15-6-9-19;5*3-2(4,5)1(6)7/h15,21H,5-14H2,1-2H3;19H,8-12H2,1-5H3;12,18H,7-11H2,1-4H3;17H,5-10H2,1-2H3,(H,23,24);15H,5-9H2,1-2H3,(H,17,22);5*(H,6,7)
• InChIKey: UMAXKOXYUUISIA-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 566.60 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 45
• Rotatable Bonds: 18
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2400.51
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	45

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-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-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-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-sulfanylidene-3H-purin-6-one;pentakis(2,2,2-trifluoroacetic acid) (CID 157405044) is 2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-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-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-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-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-sulfanylidene-3H-purin-6-one;pentakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2[nH]c(=S)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SC(C)(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SC(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SC3CCCCC3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)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-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-sulfanylidene-3H-purin-6-one;pentakis(2,2,2-trifluoroacetic acid)?

The InChIKey is UMAXKOXYUUISIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6OS.C18H26N6OS.C17H24N6OS.C16H20N6O3S.C14H18N6OS.5C2HF3O2/c1-3-4-12-26-16-17(22-19(26)25-13-10-21-11-14-25)23-20(24(2)18(16)27)28-15-8-6-5-7-9-15;1-6-7-10-24-13-14(20-16(24)23-11-8-19-9-12-23)21-17(22(5)15(13)25)26-18(2,3)4;1-5-6-9-23-13-14(19-16(23)22-10-7-18-8-11-22)20-17(25-12(2)3)21(4)15(13)24;1-3-4-7-22-12-13(18-15(22)21-8-5-17-6-9-21)19-16(20(2)14(12)25)26-10-11(23)24;1-3-4-7-20-10-11(17-14(22)18(2)12(10)21)16-13(20)19-8-5-15-6-9-19;5*3-2(4,5)1(6)7/h15,21H,5-14H2,1-2H3;19H,8-12H2,1-5H3;12,18H,7-11H2,1-4H3;17H,5-10H2,1-2H3,(H,23,24);15H,5-9H2,1-2H3,(H,17,22);5*(H,6,7).

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

2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-sulfanylidene-3H-purin-6-one;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2400.51 g/mol, XLogP of 7.64, 18 rotatable bonds, 12 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-sulfanylidene-3H-purin-6-one;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 157405044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).