2-benzyl-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione

C25H25N5O2 — CID 41366081

About 2-benzyl-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione

2-benzyl-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione (PubChem CID 41366081) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-benzyl-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 2-benzyl-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
• PubChem CID: 41366081
• Molecular Formula: C25H25N5O2
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.20
• IUPAC Name: 2-benzyl-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
• SMILES: Cc1c(C)n2c3c(=O)n(Cc4ccccc4)c(=O)n(C)c3nc2n1[C@@H](C)c1ccccc1
• InChI: InChI=1S/C25H25N5O2/c1-16-17(2)30-21-22(26-24(30)29(16)18(3)20-13-9-6-10-14-20)27(4)25(32)28(23(21)31)15-19-11-7-5-8-12-19/h5-14,18H,15H2,1-4H3/t18-/m0/s1
• InChIKey: QMWSQIBFSPJDPA-SFHVURJKSA-N
• XLogP: 3.42
• TPSA: 66.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 2-benzyl-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione (CID 41366081) is 2-benzyl-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 2-benzyl-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 2-benzyl-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione is Cc1c(C)n2c3c(=O)n(Cc4ccccc4)c(=O)n(C)c3nc2n1[C@@H](C)c1ccccc1.

What is the InChIKey of 2-benzyl-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione?

The InChIKey is QMWSQIBFSPJDPA-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-16-17(2)30-21-22(26-24(30)29(16)18(3)20-13-9-6-10-14-20)27(4)25(32)28(23(21)31)15-19-11-7-5-8-12-19/h5-14,18H,15H2,1-4H3/t18-/m0/s1.

What are the key properties of 2-benzyl-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione?

2-benzyl-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione has a molecular weight of 427.51 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 41366081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).