7-but-2-ynyl-2-(2,3-dihydroxypropylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid

C20H26F3N5O5S — CID 91608351

About 7-but-2-ynyl-2-(2,3-dihydroxypropylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid

7-but-2-ynyl-2-(2,3-dihydroxypropylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 91608351) has the molecular formula C20H26F3N5O5S and a molecular weight of 505.52 g/mol. Its IUPAC name is 7-but-2-ynyl-2-(2,3-dihydroxypropylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-but-2-ynyl-2-(2,3-dihydroxypropylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
• PubChem CID: 91608351
• Molecular Formula: C20H26F3N5O5S
• Molecular Weight: 505.52 g/mol
• Exact Mass: 505.16
• IUPAC Name: 7-but-2-ynyl-2-(2,3-dihydroxypropylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
• SMILES: CC#CCn1c(N2CCCCC2)nc2nc(SCC(O)CO)n(C)c(=O)c21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H25N5O3S.C2HF3O2/c1-3-4-10-23-14-15(19-17(23)22-8-6-5-7-9-22)20-18(21(2)16(14)26)27-12-13(25)11-24;3-2(4,5)1(6)7/h13,24-25H,5-12H2,1-2H3;(H,6,7)
• InChIKey: YESUDSRQJUOAQM-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 133.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.52
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(2,3-dihydroxypropylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-but-2-ynyl-2-(2,3-dihydroxypropylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid (CID 91608351) is 7-but-2-ynyl-2-(2,3-dihydroxypropylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-but-2-ynyl-2-(2,3-dihydroxypropylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-but-2-ynyl-2-(2,3-dihydroxypropylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCCCC2)nc2nc(SCC(O)CO)n(C)c(=O)c21.O=C(O)C(F)(F)F.

What is the InChIKey of 7-but-2-ynyl-2-(2,3-dihydroxypropylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?

The InChIKey is YESUDSRQJUOAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S.C2HF3O2/c1-3-4-10-23-14-15(19-17(23)22-8-6-5-7-9-22)20-18(21(2)16(14)26)27-12-13(25)11-24;3-2(4,5)1(6)7/h13,24-25H,5-12H2,1-2H3;(H,6,7).

What are the key properties of 7-but-2-ynyl-2-(2,3-dihydroxypropylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?

7-but-2-ynyl-2-(2,3-dihydroxypropylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 505.52 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-2-(2,3-dihydroxypropylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 91608351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).