1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione

C26H27F3N4O6 — CID 162593363

About 1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione

1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione (PubChem CID 162593363) has the molecular formula C26H27F3N4O6 and a molecular weight of 548.52 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione.

Molecular Properties

• Compound Name: 1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
• PubChem CID: 162593363
• Molecular Formula: C26H27F3N4O6
• Molecular Weight: 548.52 g/mol
• Exact Mass: 548.19
• IUPAC Name: 1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
• SMILES: Cc1ccc(Cn2c(OCCOc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1
• InChI: InChI=1S/C26H27F3N4O6/c1-17-7-9-18(10-8-17)16-33-21-22(31(2)25(36)32(23(21)35)11-4-12-34)30-24(33)38-14-13-37-19-5-3-6-20(15-19)39-26(27,28)29/h3,5-10,15,34H,4,11-14,16H2,1-2H3
• InChIKey: OWKNUEHNKMKLBS-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 109.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.52
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?

The IUPAC name of 1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione (CID 162593363) is 1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione.

What is the SMILES notation for 1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?

The canonical SMILES for 1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione is Cc1ccc(Cn2c(OCCOc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1.

What is the InChIKey of 1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?

The InChIKey is OWKNUEHNKMKLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O6/c1-17-7-9-18(10-8-17)16-33-21-22(31(2)25(36)32(23(21)35)11-4-12-34)30-24(33)38-14-13-37-19-5-3-6-20(15-19)39-26(27,28)29/h3,5-10,15,34H,4,11-14,16H2,1-2H3.

What are the key properties of 1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione?

1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione has a molecular weight of 548.52 g/mol, XLogP of 2.99, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione is sourced from PubChem (CID 162593363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).