3-[7-benzyl-3-ethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-1-yl]propyloxidanium

C24H25F3N4O5+2 — CID 144707140

About 3-[7-benzyl-3-ethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-1-yl]propyloxidanium

3-[7-benzyl-3-ethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-1-yl]propyloxidanium (PubChem CID 144707140) has the molecular formula C24H25F3N4O5+2 and a molecular weight of 506.48 g/mol. Its IUPAC name is 3-[7-benzyl-3-ethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-1-yl]propyloxidanium.

Molecular Properties

• Compound Name: 3-[7-benzyl-3-ethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-1-yl]propyloxidanium
• PubChem CID: 144707140
• Molecular Formula: C24H25F3N4O5+2
• Molecular Weight: 506.48 g/mol
• Exact Mass: 506.18
• IUPAC Name: 3-[7-benzyl-3-ethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-1-yl]propyloxidanium
• SMILES: CCn1c(=O)n(CCC[OH2+])c(=O)c2c1[nH]c(Oc1cccc(OC(F)(F)F)c1)[n+]2Cc1ccccc1
• InChI: InChI=1S/C24H23F3N4O5/c1-2-29-20-19(21(33)30(23(29)34)12-7-13-32)31(15-16-8-4-3-5-9-16)22(28-20)35-17-10-6-11-18(14-17)36-24(25,26)27/h3-6,8-11,14,32H,2,7,12-13,15H2,1H3/p+2
• InChIKey: FFNPLKZYLCJAOJ-UHFFFAOYSA-P
• XLogP: 2.65
• TPSA: 105.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.48
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-benzyl-3-ethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-1-yl]propyloxidanium?

The IUPAC name of 3-[7-benzyl-3-ethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-1-yl]propyloxidanium (CID 144707140) is 3-[7-benzyl-3-ethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-1-yl]propyloxidanium.

What is the SMILES notation for 3-[7-benzyl-3-ethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-1-yl]propyloxidanium?

The canonical SMILES for 3-[7-benzyl-3-ethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-1-yl]propyloxidanium is CCn1c(=O)n(CCC[OH2+])c(=O)c2c1[nH]c(Oc1cccc(OC(F)(F)F)c1)[n+]2Cc1ccccc1.

What is the InChIKey of 3-[7-benzyl-3-ethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-1-yl]propyloxidanium?

The InChIKey is FFNPLKZYLCJAOJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H23F3N4O5/c1-2-29-20-19(21(33)30(23(29)34)12-7-13-32)31(15-16-8-4-3-5-9-16)22(28-20)35-17-10-6-11-18(14-17)36-24(25,26)27/h3-6,8-11,14,32H,2,7,12-13,15H2,1H3/p+2.

What are the key properties of 3-[7-benzyl-3-ethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-1-yl]propyloxidanium?

3-[7-benzyl-3-ethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-1-yl]propyloxidanium has a molecular weight of 506.48 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-benzyl-3-ethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-1-yl]propyloxidanium is sourced from PubChem (CID 144707140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).