7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]purine-2,6-dione

C23H23F3N4O4 — CID 135269434

About 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]purine-2,6-dione

7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]purine-2,6-dione (PubChem CID 135269434) has the molecular formula C23H23F3N4O4 and a molecular weight of 476.46 g/mol. Its IUPAC name is 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]purine-2,6-dione
• PubChem CID: 135269434
• Molecular Formula: C23H23F3N4O4
• Molecular Weight: 476.46 g/mol
• Exact Mass: 476.17
• IUPAC Name: 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]purine-2,6-dione
• SMILES: Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1=CC=CC(OC(F)(F)F)C1)n2Cc1ccccc1
• InChI: InChI=1S/C23H23F3N4O4/c1-28-20-18(21(32)29(22(28)33)11-6-12-31)30(14-15-7-3-2-4-8-15)19(27-20)16-9-5-10-17(13-16)34-23(24,25)26/h2-5,7-10,17,31H,6,11-14H2,1H3
• InChIKey: SWMWXOMKXVNHDS-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 91.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.46
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]purine-2,6-dione?

The IUPAC name of 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]purine-2,6-dione (CID 135269434) is 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]purine-2,6-dione.

What is the SMILES notation for 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]purine-2,6-dione?

The canonical SMILES for 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]purine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1=CC=CC(OC(F)(F)F)C1)n2Cc1ccccc1.

What is the InChIKey of 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]purine-2,6-dione?

The InChIKey is SWMWXOMKXVNHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O4/c1-28-20-18(21(32)29(22(28)33)11-6-12-31)30(14-15-7-3-2-4-8-15)19(27-20)16-9-5-10-17(13-16)34-23(24,25)26/h2-5,7-10,17,31H,6,11-14H2,1H3.

What are the key properties of 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]purine-2,6-dione?

7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]purine-2,6-dione has a molecular weight of 476.46 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]purine-2,6-dione is sourced from PubChem (CID 135269434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).