7-but-2-ynyl-1-methyl-2-(2-oxooxolan-3-yl)oxy-8-piperazin-1-ylpurin-6-one;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxamide;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylic acid;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylate;tris(2,2,2-trifluoroacetic acid)

C80H96F9N25O21 — CID 158880583

About 7-but-2-ynyl-1-methyl-2-(2-oxooxolan-3-yl)oxy-8-piperazin-1-ylpurin-6-one;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxamide;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylic acid;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylate;tris(2,2,2-trifluoroacetic acid)

7-but-2-ynyl-1-methyl-2-(2-oxooxolan-3-yl)oxy-8-piperazin-1-ylpurin-6-one;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxamide;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylic acid;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylate;tris(2,2,2-trifluoroacetic acid) (PubChem CID 158880583) has the molecular formula C80H96F9N25O21 and a molecular weight of 1914.78 g/mol. Its IUPAC name is 7-but-2-ynyl-1-methyl-2-(2-oxooxolan-3-yl)oxy-8-piperazin-1-ylpurin-6-one;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxamide;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylic acid;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylate;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-but-2-ynyl-1-methyl-2-(2-oxooxolan-3-yl)oxy-8-piperazin-1-ylpurin-6-one;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxamide;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylic acid;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylate;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 158880583
• Molecular Formula: C80H96F9N25O21
• Molecular Weight: 1914.78 g/mol
• Exact Mass: 1913.71
• IUPAC Name: 7-but-2-ynyl-1-methyl-2-(2-oxooxolan-3-yl)oxy-8-piperazin-1-ylpurin-6-one;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxamide;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylic acid;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylate;tris(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(OC3(C(=O)O)CC3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OC3(C(=O)OCC)CC3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OC3(C(N)=O)CC3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OC3CCOC3=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
• InChI: InChI=1S/C20H26N6O4.C18H23N7O3.2C18H22N6O4.3C2HF3O2/c1-4-6-11-26-14-15(22-18(26)25-12-9-21-10-13-25)23-19(24(3)16(14)27)30-20(7-8-20)17(28)29-5-2;1-3-4-9-25-12-13(21-16(25)24-10-7-20-8-11-24)22-17(23(2)14(12)26)28-18(5-6-18)15(19)27;1-3-4-8-24-13-14(20-17(24)23-9-6-19-7-10-23)21-18(22(2)15(13)25)28-12-5-11-27-16(12)26;1-3-4-9-24-12-13(20-16(24)23-10-7-19-8-11-23)21-17(22(2)14(12)25)28-18(5-6-18)15(26)27;3*3-2(4,5)1(6)7/h21H,5,7-13H2,1-3H3;20H,5-11H2,1-2H3,(H2,19,27);12,19H,5-11H2,1-2H3;19H,5-11H2,1-2H3,(H,26,27);3*(H,6,7)
• InChIKey: CGVBTPUSHMPLSO-UHFFFAOYSA-N
• XLogP: -0.29
• TPSA: 553.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 41
• Rotatable Bonds: 20
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1914.78
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	9
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-2-(2-oxooxolan-3-yl)oxy-8-piperazin-1-ylpurin-6-one;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxamide;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylic acid;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylate;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-but-2-ynyl-1-methyl-2-(2-oxooxolan-3-yl)oxy-8-piperazin-1-ylpurin-6-one;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxamide;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylic acid;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylate;tris(2,2,2-trifluoroacetic acid) (CID 158880583) is 7-but-2-ynyl-1-methyl-2-(2-oxooxolan-3-yl)oxy-8-piperazin-1-ylpurin-6-one;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxamide;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylic acid;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylate;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-but-2-ynyl-1-methyl-2-(2-oxooxolan-3-yl)oxy-8-piperazin-1-ylpurin-6-one;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxamide;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylic acid;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylate;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-but-2-ynyl-1-methyl-2-(2-oxooxolan-3-yl)oxy-8-piperazin-1-ylpurin-6-one;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxamide;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylic acid;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylate;tris(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2nc(OC3(C(=O)O)CC3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OC3(C(=O)OCC)CC3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OC3(C(N)=O)CC3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OC3CCOC3=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.

What is the InChIKey of 7-but-2-ynyl-1-methyl-2-(2-oxooxolan-3-yl)oxy-8-piperazin-1-ylpurin-6-one;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxamide;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylic acid;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylate;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is CGVBTPUSHMPLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4.C18H23N7O3.2C18H22N6O4.3C2HF3O2/c1-4-6-11-26-14-15(22-18(26)25-12-9-21-10-13-25)23-19(24(3)16(14)27)30-20(7-8-20)17(28)29-5-2;1-3-4-9-25-12-13(21-16(25)24-10-7-20-8-11-24)22-17(23(2)14(12)26)28-18(5-6-18)15(19)27;1-3-4-8-24-13-14(20-17(24)23-9-6-19-7-10-23)21-18(22(2)15(13)25)28-12-5-11-27-16(12)26;1-3-4-9-24-12-13(20-16(24)23-10-7-19-8-11-23)21-17(22(2)14(12)25)28-18(5-6-18)15(26)27;3*3-2(4,5)1(6)7/h21H,5,7-13H2,1-3H3;20H,5-11H2,1-2H3,(H2,19,27);12,19H,5-11H2,1-2H3;19H,5-11H2,1-2H3,(H,26,27);3*(H,6,7).

What are the key properties of 7-but-2-ynyl-1-methyl-2-(2-oxooxolan-3-yl)oxy-8-piperazin-1-ylpurin-6-one;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxamide;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylic acid;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylate;tris(2,2,2-trifluoroacetic acid)?

7-but-2-ynyl-1-methyl-2-(2-oxooxolan-3-yl)oxy-8-piperazin-1-ylpurin-6-one;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxamide;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylic acid;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylate;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 1914.78 g/mol, XLogP of -0.29, 20 rotatable bonds, 9 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-1-methyl-2-(2-oxooxolan-3-yl)oxy-8-piperazin-1-ylpurin-6-one;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxamide;1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylic acid;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxycyclopropane-1-carboxylate;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158880583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).