7-but-2-ynyl-1-methyl-3-(2-oxooxolan-3-yl)-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3-phenacyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione;ethyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoate;tetrakis(2,2,2-trifluoroacetic acid)

C84H100F12N24O21 — CID 159348240

About 7-but-2-ynyl-1-methyl-3-(2-oxooxolan-3-yl)-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3-phenacyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione;ethyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoate;tetrakis(2,2,2-trifluoroacetic acid)

7-but-2-ynyl-1-methyl-3-(2-oxooxolan-3-yl)-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3-phenacyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione;ethyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoate;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 159348240) has the molecular formula C84H100F12N24O21 and a molecular weight of 2009.85 g/mol. Its IUPAC name is 7-but-2-ynyl-1-methyl-3-(2-oxooxolan-3-yl)-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3-phenacyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione;ethyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoate;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-but-2-ynyl-1-methyl-3-(2-oxooxolan-3-yl)-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3-phenacyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione;ethyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoate;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159348240
• Molecular Formula: C84H100F12N24O21
• Molecular Weight: 2009.85 g/mol
• Exact Mass: 2008.73
• IUPAC Name: 7-but-2-ynyl-1-methyl-3-(2-oxooxolan-3-yl)-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3-phenacyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione;ethyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoate;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C(C)C(=O)OCC.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C1CCOC1=O.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CC(=O)c1ccccc1.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CCC.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/C22H24N6O3.C19H26N6O4.C18H22N6O4.C17H24N6O2.4C2HF3O2/c1-3-4-12-27-18-19(24-21(27)26-13-10-23-11-14-26)28(22(31)25(2)20(18)30)15-17(29)16-8-6-5-7-9-16;1-5-7-10-24-14-15(21-18(24)23-11-8-20-9-12-23)25(13(3)17(27)29-6-2)19(28)22(4)16(14)26;1-3-4-8-23-13-14(20-17(23)22-9-6-19-7-10-22)24(12-5-11-28-16(12)26)18(27)21(2)15(13)25;1-4-6-10-22-13-14(19-16(22)21-11-7-18-8-12-21)23(9-5-2)17(25)20(3)15(13)24;4*3-2(4,5)1(6)7/h5-9,23H,10-15H2,1-2H3;13,20H,6,8-12H2,1-4H3;12,19H,5-11H2,1-2H3;18H,5,7-12H2,1-3H3;4*(H,6,7)
• InChIKey: SYQLQGZUARLGMW-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 527.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 41
• Rotatable Bonds: 17
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2009.85
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	41

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-1-methyl-3-(2-oxooxolan-3-yl)-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3-phenacyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione;ethyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoate;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-but-2-ynyl-1-methyl-3-(2-oxooxolan-3-yl)-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3-phenacyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione;ethyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoate;tetrakis(2,2,2-trifluoroacetic acid) (CID 159348240) is 7-but-2-ynyl-1-methyl-3-(2-oxooxolan-3-yl)-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3-phenacyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione;ethyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoate;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-but-2-ynyl-1-methyl-3-(2-oxooxolan-3-yl)-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3-phenacyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione;ethyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoate;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-but-2-ynyl-1-methyl-3-(2-oxooxolan-3-yl)-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3-phenacyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione;ethyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoate;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C(C)C(=O)OCC.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C1CCOC1=O.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CC(=O)c1ccccc1.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CCC.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-1-methyl-3-(2-oxooxolan-3-yl)-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3-phenacyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione;ethyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoate;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is SYQLQGZUARLGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3.C19H26N6O4.C18H22N6O4.C17H24N6O2.4C2HF3O2/c1-3-4-12-27-18-19(24-21(27)26-13-10-23-11-14-26)28(22(31)25(2)20(18)30)15-17(29)16-8-6-5-7-9-16;1-5-7-10-24-14-15(21-18(24)23-11-8-20-9-12-23)25(13(3)17(27)29-6-2)19(28)22(4)16(14)26;1-3-4-8-23-13-14(20-17(23)22-9-6-19-7-10-22)24(12-5-11-28-16(12)26)18(27)21(2)15(13)25;1-4-6-10-22-13-14(19-16(22)21-11-7-18-8-12-21)23(9-5-2)17(25)20(3)15(13)24;4*3-2(4,5)1(6)7/h5-9,23H,10-15H2,1-2H3;13,20H,6,8-12H2,1-4H3;12,19H,5-11H2,1-2H3;18H,5,7-12H2,1-3H3;4*(H,6,7).

What are the key properties of 7-but-2-ynyl-1-methyl-3-(2-oxooxolan-3-yl)-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3-phenacyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione;ethyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoate;tetrakis(2,2,2-trifluoroacetic acid)?

7-but-2-ynyl-1-methyl-3-(2-oxooxolan-3-yl)-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3-phenacyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione;ethyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoate;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2009.85 g/mol, XLogP of 0.76, 17 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-1-methyl-3-(2-oxooxolan-3-yl)-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3-phenacyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione;ethyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoate;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159348240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).