8-(3-cyclobutyloxy-4-phenylmethoxyphenyl)-7-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)purine-2,6-dione

C26H25F3N4O5 — CID 171814139

About 8-(3-cyclobutyloxy-4-phenylmethoxyphenyl)-7-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)purine-2,6-dione

8-(3-cyclobutyloxy-4-phenylmethoxyphenyl)-7-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)purine-2,6-dione (PubChem CID 171814139) has the molecular formula C26H25F3N4O5 and a molecular weight of 530.50 g/mol. Its IUPAC name is 8-(3-cyclobutyloxy-4-phenylmethoxyphenyl)-7-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 8-(3-cyclobutyloxy-4-phenylmethoxyphenyl)-7-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)purine-2,6-dione
• PubChem CID: 171814139
• Molecular Formula: C26H25F3N4O5
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.18
• IUPAC Name: 8-(3-cyclobutyloxy-4-phenylmethoxyphenyl)-7-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)purine-2,6-dione
• SMILES: Cn1c(-c2ccc(OCc3ccccc3)c(OC3CCC3)c2)nc2c1c(=O)[nH]c(=O)n2CC(O)C(F)(F)F
• InChI: InChI=1S/C26H25F3N4O5/c1-32-21-23(33(25(36)31-24(21)35)13-20(34)26(27,28)29)30-22(32)16-10-11-18(19(12-16)38-17-8-5-9-17)37-14-15-6-3-2-4-7-15/h2-4,6-7,10-12,17,20,34H,5,8-9,13-14H2,1H3,(H,31,35,36)
• InChIKey: XBTZWWANXYNPIY-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 111.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-(3-cyclobutyloxy-4-phenylmethoxyphenyl)-7-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)purine-2,6-dione?

The IUPAC name of 8-(3-cyclobutyloxy-4-phenylmethoxyphenyl)-7-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)purine-2,6-dione (CID 171814139) is 8-(3-cyclobutyloxy-4-phenylmethoxyphenyl)-7-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)purine-2,6-dione.

What is the SMILES notation for 8-(3-cyclobutyloxy-4-phenylmethoxyphenyl)-7-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)purine-2,6-dione?

The canonical SMILES for 8-(3-cyclobutyloxy-4-phenylmethoxyphenyl)-7-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)purine-2,6-dione is Cn1c(-c2ccc(OCc3ccccc3)c(OC3CCC3)c2)nc2c1c(=O)[nH]c(=O)n2CC(O)C(F)(F)F.

What is the InChIKey of 8-(3-cyclobutyloxy-4-phenylmethoxyphenyl)-7-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)purine-2,6-dione?

The InChIKey is XBTZWWANXYNPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O5/c1-32-21-23(33(25(36)31-24(21)35)13-20(34)26(27,28)29)30-22(32)16-10-11-18(19(12-16)38-17-8-5-9-17)37-14-15-6-3-2-4-7-15/h2-4,6-7,10-12,17,20,34H,5,8-9,13-14H2,1H3,(H,31,35,36).

What are the key properties of 8-(3-cyclobutyloxy-4-phenylmethoxyphenyl)-7-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)purine-2,6-dione?

8-(3-cyclobutyloxy-4-phenylmethoxyphenyl)-7-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)purine-2,6-dione has a molecular weight of 530.50 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-cyclobutyloxy-4-phenylmethoxyphenyl)-7-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)purine-2,6-dione is sourced from PubChem (CID 171814139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).