8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(1,2-oxazol-3-yl)ethyl]-1-propylpurine-2,6-dione

C26H34N6O4 — CID 66995864

About 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(1,2-oxazol-3-yl)ethyl]-1-propylpurine-2,6-dione

8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(1,2-oxazol-3-yl)ethyl]-1-propylpurine-2,6-dione (PubChem CID 66995864) has the molecular formula C26H34N6O4 and a molecular weight of 494.60 g/mol. Its IUPAC name is 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(1,2-oxazol-3-yl)ethyl]-1-propylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(1,2-oxazol-3-yl)ethyl]-1-propylpurine-2,6-dione
• PubChem CID: 66995864
• Molecular Formula: C26H34N6O4
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.26
• IUPAC Name: 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(1,2-oxazol-3-yl)ethyl]-1-propylpurine-2,6-dione
• SMILES: CCCn1c(=O)c2c(nc(Cc3ccccc3)n2CCN(CC)CCO)n(CCc2ccon2)c1=O
• InChI: InChI=1S/C26H34N6O4/c1-3-12-32-25(34)23-24(31(26(32)35)13-10-21-11-18-36-28-21)27-22(19-20-8-6-5-7-9-20)30(23)15-14-29(4-2)16-17-33/h5-9,11,18,33H,3-4,10,12-17,19H2,1-2H3
• InChIKey: JYMWBENPMWYROF-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 111.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(1,2-oxazol-3-yl)ethyl]-1-propylpurine-2,6-dione?

The IUPAC name of 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(1,2-oxazol-3-yl)ethyl]-1-propylpurine-2,6-dione (CID 66995864) is 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(1,2-oxazol-3-yl)ethyl]-1-propylpurine-2,6-dione.

What is the SMILES notation for 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(1,2-oxazol-3-yl)ethyl]-1-propylpurine-2,6-dione?

The canonical SMILES for 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(1,2-oxazol-3-yl)ethyl]-1-propylpurine-2,6-dione is CCCn1c(=O)c2c(nc(Cc3ccccc3)n2CCN(CC)CCO)n(CCc2ccon2)c1=O.

What is the InChIKey of 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(1,2-oxazol-3-yl)ethyl]-1-propylpurine-2,6-dione?

The InChIKey is JYMWBENPMWYROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O4/c1-3-12-32-25(34)23-24(31(26(32)35)13-10-21-11-18-36-28-21)27-22(19-20-8-6-5-7-9-20)30(23)15-14-29(4-2)16-17-33/h5-9,11,18,33H,3-4,10,12-17,19H2,1-2H3.

What are the key properties of 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(1,2-oxazol-3-yl)ethyl]-1-propylpurine-2,6-dione?

8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(1,2-oxazol-3-yl)ethyl]-1-propylpurine-2,6-dione has a molecular weight of 494.60 g/mol, XLogP of 1.91, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(1,2-oxazol-3-yl)ethyl]-1-propylpurine-2,6-dione is sourced from PubChem (CID 66995864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).