[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(thiophen-2-ylmethyl)azanium;2,2,2-trifluoroacetate

C27H36F3N5O4S — CID 142778777

About [3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(thiophen-2-ylmethyl)azanium;2,2,2-trifluoroacetate

[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(thiophen-2-ylmethyl)azanium;2,2,2-trifluoroacetate (PubChem CID 142778777) has the molecular formula C27H36F3N5O4S and a molecular weight of 583.68 g/mol. Its IUPAC name is [3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(thiophen-2-ylmethyl)azanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(thiophen-2-ylmethyl)azanium;2,2,2-trifluoroacetate
• PubChem CID: 142778777
• Molecular Formula: C27H36F3N5O4S
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.24
• IUPAC Name: [3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(thiophen-2-ylmethyl)azanium;2,2,2-trifluoroacetate
• SMILES: CCCn1c(=O)c2[nH]c(C3CC4CCC(C3)C4C[NH2+]Cc3cccs3)nc2n(CCC)c1=O.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C25H35N5O2S.C2HF3O2/c1-3-9-29-23-21(24(31)30(10-4-2)25(29)32)27-22(28-23)18-12-16-7-8-17(13-18)20(16)15-26-14-19-6-5-11-33-19;3-2(4,5)1(6)7/h5-6,11,16-18,20,26H,3-4,7-10,12-15H2,1-2H3,(H,27,28);(H,6,7)
• InChIKey: JHBKWFXLOJILBY-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 129.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(thiophen-2-ylmethyl)azanium;2,2,2-trifluoroacetate?

The IUPAC name of [3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(thiophen-2-ylmethyl)azanium;2,2,2-trifluoroacetate (CID 142778777) is [3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(thiophen-2-ylmethyl)azanium;2,2,2-trifluoroacetate.

What is the SMILES notation for [3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(thiophen-2-ylmethyl)azanium;2,2,2-trifluoroacetate?

The canonical SMILES for [3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(thiophen-2-ylmethyl)azanium;2,2,2-trifluoroacetate is CCCn1c(=O)c2[nH]c(C3CC4CCC(C3)C4C[NH2+]Cc3cccs3)nc2n(CCC)c1=O.O=C([O-])C(F)(F)F.

What is the InChIKey of [3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(thiophen-2-ylmethyl)azanium;2,2,2-trifluoroacetate?

The InChIKey is JHBKWFXLOJILBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2S.C2HF3O2/c1-3-9-29-23-21(24(31)30(10-4-2)25(29)32)27-22(28-23)18-12-16-7-8-17(13-18)20(16)15-26-14-19-6-5-11-33-19;3-2(4,5)1(6)7/h5-6,11,16-18,20,26H,3-4,7-10,12-15H2,1-2H3,(H,27,28);(H,6,7).

What are the key properties of [3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(thiophen-2-ylmethyl)azanium;2,2,2-trifluoroacetate?

[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(thiophen-2-ylmethyl)azanium;2,2,2-trifluoroacetate has a molecular weight of 583.68 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methyl-(thiophen-2-ylmethyl)azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 142778777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).