8-ethyl-6-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

C25H25N5O3 — CID 1205188

About 8-ethyl-6-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

8-ethyl-6-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 1205188) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 8-ethyl-6-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 8-ethyl-6-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 1205188
• Molecular Formula: C25H25N5O3
• Molecular Weight: 443.51 g/mol
• Exact Mass: 443.20
• IUPAC Name: 8-ethyl-6-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
• SMILES: CCc1c(-c2ccccc2)n(C[C@@H](O)c2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n12
• InChI: InChI=1S/C25H25N5O3/c1-4-18-20(17-13-9-6-10-14-17)29(15-19(31)16-11-7-5-8-12-16)24-26-22-21(30(18)24)23(32)28(3)25(33)27(22)2/h5-14,19,31H,4,15H2,1-3H3/t19-/m1/s1
• InChIKey: VHCWXFVSNVGSEN-LJQANCHMSA-N
• XLogP: 2.65
• TPSA: 86.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.51
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-6-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 8-ethyl-6-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (CID 1205188) is 8-ethyl-6-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 8-ethyl-6-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 8-ethyl-6-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is CCc1c(-c2ccccc2)n(C[C@@H](O)c2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n12.

What is the InChIKey of 8-ethyl-6-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?

The InChIKey is VHCWXFVSNVGSEN-LJQANCHMSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-4-18-20(17-13-9-6-10-14-17)29(15-19(31)16-11-7-5-8-12-16)24-26-22-21(30(18)24)23(32)28(3)25(33)27(22)2/h5-14,19,31H,4,15H2,1-3H3/t19-/m1/s1.

What are the key properties of 8-ethyl-6-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?

8-ethyl-6-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 443.51 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-ethyl-6-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 1205188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).