8-(1,3-benzoxazol-2-ylsulfanyl)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C21H16FN5O3S — CID 21208623

About 8-(1,3-benzoxazol-2-ylsulfanyl)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-(1,3-benzoxazol-2-ylsulfanyl)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 21208623) has the molecular formula C21H16FN5O3S and a molecular weight of 437.46 g/mol. Its IUPAC name is 8-(1,3-benzoxazol-2-ylsulfanyl)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-(1,3-benzoxazol-2-ylsulfanyl)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 21208623
• Molecular Formula: C21H16FN5O3S
• Molecular Weight: 437.46 g/mol
• Exact Mass: 437.10
• IUPAC Name: 8-(1,3-benzoxazol-2-ylsulfanyl)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
• SMILES: Cn1c(=O)c2c(nc(Sc3nc4ccccc4o3)n2Cc2ccc(F)cc2)n(C)c1=O
• InChI: InChI=1S/C21H16FN5O3S/c1-25-17-16(18(28)26(2)21(25)29)27(11-12-7-9-13(22)10-8-12)19(24-17)31-20-23-14-5-3-4-6-15(14)30-20/h3-10H,11H2,1-2H3
• InChIKey: WKOZGAPFHSITIZ-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 87.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.46
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzoxazol-2-ylsulfanyl)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 8-(1,3-benzoxazol-2-ylsulfanyl)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 21208623) is 8-(1,3-benzoxazol-2-ylsulfanyl)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 8-(1,3-benzoxazol-2-ylsulfanyl)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 8-(1,3-benzoxazol-2-ylsulfanyl)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Sc3nc4ccccc4o3)n2Cc2ccc(F)cc2)n(C)c1=O.

What is the InChIKey of 8-(1,3-benzoxazol-2-ylsulfanyl)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The InChIKey is WKOZGAPFHSITIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O3S/c1-25-17-16(18(28)26(2)21(25)29)27(11-12-7-9-13(22)10-8-12)19(24-17)31-20-23-14-5-3-4-6-15(14)30-20/h3-10H,11H2,1-2H3.

What are the key properties of 8-(1,3-benzoxazol-2-ylsulfanyl)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

8-(1,3-benzoxazol-2-ylsulfanyl)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 437.46 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1,3-benzoxazol-2-ylsulfanyl)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 21208623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).