7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-2,6-dione

C23H21F4N4O5+ — CID 144762259

About 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-2,6-dione

7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-2,6-dione (PubChem CID 144762259) has the molecular formula C23H21F4N4O5+ and a molecular weight of 509.44 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-2,6-dione
• PubChem CID: 144762259
• Molecular Formula: C23H21F4N4O5+
• Molecular Weight: 509.44 g/mol
• Exact Mass: 509.14
• IUPAC Name: 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-2,6-dione
• SMILES: Cn1c(=O)n(CCCO)c(=O)c2c1[nH]c(Oc1cccc(OC(F)(F)F)c1)[n+]2Cc1ccc(F)cc1
• InChI: InChI=1S/C23H20F4N4O5/c1-29-19-18(20(33)30(22(29)34)10-3-11-32)31(13-14-6-8-15(24)9-7-14)21(28-19)35-16-4-2-5-17(12-16)36-23(25,26)27/h2,4-9,12,32H,3,10-11,13H2,1H3/p+1
• InChIKey: VIIOXUIJZKMQEY-UHFFFAOYSA-O
• XLogP: 2.58
• TPSA: 102.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.44
LogP ≤ 5	2.58
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-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-2,6-dione?

The IUPAC name of 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-2,6-dione (CID 144762259) is 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-2,6-dione.

What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-2,6-dione?

The canonical SMILES for 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1[nH]c(Oc1cccc(OC(F)(F)F)c1)[n+]2Cc1ccc(F)cc1.

What is the InChIKey of 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-2,6-dione?

The InChIKey is VIIOXUIJZKMQEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20F4N4O5/c1-29-19-18(20(33)30(22(29)34)10-3-11-32)31(13-14-6-8-15(24)9-7-14)21(28-19)35-16-4-2-5-17(12-16)36-23(25,26)27/h2,4-9,12,32H,3,10-11,13H2,1H3/p+1.

What are the key properties of 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-2,6-dione?

7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-2,6-dione has a molecular weight of 509.44 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-9H-purin-7-ium-2,6-dione is sourced from PubChem (CID 144762259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).