4,7,8-trimethyl-6-(3-morpholin-4-ylpropyl)-2-(2-phenylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione

C25H33N6O3+ — CID 73280542

About 4,7,8-trimethyl-6-(3-morpholin-4-ylpropyl)-2-(2-phenylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione

4,7,8-trimethyl-6-(3-morpholin-4-ylpropyl)-2-(2-phenylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (PubChem CID 73280542) has the molecular formula C25H33N6O3+ and a molecular weight of 465.58 g/mol. Its IUPAC name is 4,7,8-trimethyl-6-(3-morpholin-4-ylpropyl)-2-(2-phenylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.

Molecular Properties

• Compound Name: 4,7,8-trimethyl-6-(3-morpholin-4-ylpropyl)-2-(2-phenylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
• PubChem CID: 73280542
• Molecular Formula: C25H33N6O3+
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.26
• IUPAC Name: 4,7,8-trimethyl-6-(3-morpholin-4-ylpropyl)-2-(2-phenylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
• SMILES: Cc1c(C)[n+](CCCN2CCOCC2)c2n1C1C(=O)N(CCc3ccccc3)C(=O)N(C)C1=N2
• InChI: InChI=1S/C25H33N6O3/c1-18-19(2)31-21-22(26-24(31)29(18)12-7-11-28-14-16-34-17-15-28)27(3)25(33)30(23(21)32)13-10-20-8-5-4-6-9-20/h4-6,8-9,21H,7,10-17H2,1-3H3/q+1
• InChIKey: XOEDFHCDBIUMIJ-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 74.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,7,8-trimethyl-6-(3-morpholin-4-ylpropyl)-2-(2-phenylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?

The IUPAC name of 4,7,8-trimethyl-6-(3-morpholin-4-ylpropyl)-2-(2-phenylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (CID 73280542) is 4,7,8-trimethyl-6-(3-morpholin-4-ylpropyl)-2-(2-phenylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.

What is the SMILES notation for 4,7,8-trimethyl-6-(3-morpholin-4-ylpropyl)-2-(2-phenylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?

The canonical SMILES for 4,7,8-trimethyl-6-(3-morpholin-4-ylpropyl)-2-(2-phenylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is Cc1c(C)[n+](CCCN2CCOCC2)c2n1C1C(=O)N(CCc3ccccc3)C(=O)N(C)C1=N2.

What is the InChIKey of 4,7,8-trimethyl-6-(3-morpholin-4-ylpropyl)-2-(2-phenylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?

The InChIKey is XOEDFHCDBIUMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N6O3/c1-18-19(2)31-21-22(26-24(31)29(18)12-7-11-28-14-16-34-17-15-28)27(3)25(33)30(23(21)32)13-10-20-8-5-4-6-9-20/h4-6,8-9,21H,7,10-17H2,1-3H3/q+1.

What are the key properties of 4,7,8-trimethyl-6-(3-morpholin-4-ylpropyl)-2-(2-phenylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?

4,7,8-trimethyl-6-(3-morpholin-4-ylpropyl)-2-(2-phenylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione has a molecular weight of 465.58 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7,8-trimethyl-6-(3-morpholin-4-ylpropyl)-2-(2-phenylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is sourced from PubChem (CID 73280542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).