6-butyl-8-[2-hydroxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-9H-[1,2,4]triazolo[3,4-f]purin-5-one

C22H28N8O5S — CID 135484072

About 6-butyl-8-[2-hydroxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-9H-[1,2,4]triazolo[3,4-f]purin-5-one

6-butyl-8-[2-hydroxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-9H-[1,2,4]triazolo[3,4-f]purin-5-one (PubChem CID 135484072) has the molecular formula C22H28N8O5S and a molecular weight of 516.58 g/mol. Its IUPAC name is 6-butyl-8-[2-hydroxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-9H-[1,2,4]triazolo[3,4-f]purin-5-one.

Molecular Properties

• Compound Name: 6-butyl-8-[2-hydroxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-9H-[1,2,4]triazolo[3,4-f]purin-5-one
• PubChem CID: 135484072
• Molecular Formula: C22H28N8O5S
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.19
• IUPAC Name: 6-butyl-8-[2-hydroxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-9H-[1,2,4]triazolo[3,4-f]purin-5-one
• SMILES: CCCCn1c(=O)n2cnnc2c2[nH]c(-c3cc(S(=O)(=O)N4CCN(CCO)CC4)ccc3O)nc21
• InChI: InChI=1S/C22H28N8O5S/c1-2-3-6-29-20-18(21-26-23-14-30(21)22(29)33)24-19(25-20)16-13-15(4-5-17(16)32)36(34,35)28-9-7-27(8-10-28)11-12-31/h4-5,13-14,31-32H,2-3,6-12H2,1H3,(H,24,25)
• InChIKey: UXACYELXIAMIGZ-UHFFFAOYSA-N
• XLogP: 0.24
• TPSA: 161.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-butyl-8-[2-hydroxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-9H-[1,2,4]triazolo[3,4-f]purin-5-one?

The IUPAC name of 6-butyl-8-[2-hydroxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-9H-[1,2,4]triazolo[3,4-f]purin-5-one (CID 135484072) is 6-butyl-8-[2-hydroxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-9H-[1,2,4]triazolo[3,4-f]purin-5-one.

What is the SMILES notation for 6-butyl-8-[2-hydroxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-9H-[1,2,4]triazolo[3,4-f]purin-5-one?

The canonical SMILES for 6-butyl-8-[2-hydroxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-9H-[1,2,4]triazolo[3,4-f]purin-5-one is CCCCn1c(=O)n2cnnc2c2[nH]c(-c3cc(S(=O)(=O)N4CCN(CCO)CC4)ccc3O)nc21.

What is the InChIKey of 6-butyl-8-[2-hydroxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-9H-[1,2,4]triazolo[3,4-f]purin-5-one?

The InChIKey is UXACYELXIAMIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O5S/c1-2-3-6-29-20-18(21-26-23-14-30(21)22(29)33)24-19(25-20)16-13-15(4-5-17(16)32)36(34,35)28-9-7-27(8-10-28)11-12-31/h4-5,13-14,31-32H,2-3,6-12H2,1H3,(H,24,25).

What are the key properties of 6-butyl-8-[2-hydroxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-9H-[1,2,4]triazolo[3,4-f]purin-5-one?

6-butyl-8-[2-hydroxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-9H-[1,2,4]triazolo[3,4-f]purin-5-one has a molecular weight of 516.58 g/mol, XLogP of 0.24, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butyl-8-[2-hydroxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-9H-[1,2,4]triazolo[3,4-f]purin-5-one is sourced from PubChem (CID 135484072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).