7-but-2-ynyl-2-ethylsulfinyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetic acid;tetrakis(2,2,2-trifluoroacetic acid)

C71H85F12N25O17S3 — CID 158130762

About 7-but-2-ynyl-2-ethylsulfinyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetic acid;tetrakis(2,2,2-trifluoroacetic acid)

7-but-2-ynyl-2-ethylsulfinyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetic acid;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 158130762) has the molecular formula C71H85F12N25O17S3 and a molecular weight of 1884.80 g/mol. Its IUPAC name is 7-but-2-ynyl-2-ethylsulfinyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetic acid;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-but-2-ynyl-2-ethylsulfinyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetic acid;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158130762
• Molecular Formula: C71H85F12N25O17S3
• Molecular Weight: 1884.80 g/mol
• Exact Mass: 1883.55
• IUPAC Name: 7-but-2-ynyl-2-ethylsulfinyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetic acid;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(C#N)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(S(=O)(=O)CC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(S(=O)CC)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
• InChI: InChI=1S/C16H22N6O3S.C16H20N6O3S.C16H22N6O2S.C15H17N7O.4C2HF3O2/c1-4-6-9-22-12-13(18-15(22)21-10-7-17-8-11-21)19-16(20(3)14(12)23)26(24,25)5-2;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;1-4-6-9-22-12-13(18-15(22)21-10-7-17-8-11-21)19-16(25(24)5-2)20(3)14(12)23;1-3-4-7-22-12-13(18-11(10-16)20(2)14(12)23)19-15(22)21-8-5-17-6-9-21;4*3-2(4,5)1(6)7/h17H,5,7-11H2,1-3H3;17H,5-10H2,1-2H3,(H,23,24);17H,5,7-11H2,1-3H3;17H,5-9H2,1-2H3;4*(H,6,7)
• InChIKey: BCGBTENEHRSMLE-UHFFFAOYSA-N
• XLogP: 0.75
• TPSA: 533.42 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 38
• Rotatable Bonds: 15
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1884.80
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-2-ethylsulfinyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetic acid;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-but-2-ynyl-2-ethylsulfinyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetic acid;tetrakis(2,2,2-trifluoroacetic acid) (CID 158130762) is 7-but-2-ynyl-2-ethylsulfinyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetic acid;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-but-2-ynyl-2-ethylsulfinyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetic acid;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-but-2-ynyl-2-ethylsulfinyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetic acid;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2nc(C#N)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(S(=O)(=O)CC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(S(=O)CC)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.

What is the InChIKey of 7-but-2-ynyl-2-ethylsulfinyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetic acid;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is BCGBTENEHRSMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3S.C16H20N6O3S.C16H22N6O2S.C15H17N7O.4C2HF3O2/c1-4-6-9-22-12-13(18-15(22)21-10-7-17-8-11-21)19-16(20(3)14(12)23)26(24,25)5-2;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;1-4-6-9-22-12-13(18-15(22)21-10-7-17-8-11-21)19-16(25(24)5-2)20(3)14(12)23;1-3-4-7-22-12-13(18-11(10-16)20(2)14(12)23)19-15(22)21-8-5-17-6-9-21;4*3-2(4,5)1(6)7/h17H,5,7-11H2,1-3H3;17H,5-10H2,1-2H3,(H,23,24);17H,5,7-11H2,1-3H3;17H,5-9H2,1-2H3;4*(H,6,7).

What are the key properties of 7-but-2-ynyl-2-ethylsulfinyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetic acid;tetrakis(2,2,2-trifluoroacetic acid)?

7-but-2-ynyl-2-ethylsulfinyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetic acid;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1884.80 g/mol, XLogP of 0.75, 15 rotatable bonds, 9 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-2-ethylsulfinyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetic acid;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158130762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).