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

C24H24F3N4O5+ — CID 144707141

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

7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-2,6-dione (PubChem CID 144707141) has the molecular formula C24H24F3N4O5+ and a molecular weight of 505.47 g/mol. Its IUPAC name is 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-2,6-dione.

Molecular Properties

• Compound Name: 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-2,6-dione
• PubChem CID: 144707141
• Molecular Formula: C24H24F3N4O5+
• Molecular Weight: 505.47 g/mol
• Exact Mass: 505.17
• IUPAC Name: 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-2,6-dione
• SMILES: CCn1c(=O)n(CCCO)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+1
• InChIKey: FFNPLKZYLCJAOJ-UHFFFAOYSA-O
• XLogP: 2.92
• TPSA: 102.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.47
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-2,6-dione (CID 144707141) is 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-2,6-dione.

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

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

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

The InChIKey is FFNPLKZYLCJAOJ-UHFFFAOYSA-O. 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+1.

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

7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-2,6-dione has a molecular weight of 505.47 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-2,6-dione is sourced from PubChem (CID 144707141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).