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

C19H29N6O4+ — CID 73328407

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

6-(2-methoxyethyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (PubChem CID 73328407) has the molecular formula C19H29N6O4+ and a molecular weight of 405.48 g/mol. Its IUPAC name is 6-(2-methoxyethyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.

Molecular Properties

• Compound Name: 6-(2-methoxyethyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
• PubChem CID: 73328407
• Molecular Formula: C19H29N6O4+
• Molecular Weight: 405.48 g/mol
• Exact Mass: 405.22
• IUPAC Name: 6-(2-methoxyethyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
• SMILES: COCC[n+]1c(C)c(C)n2c1N=C1C2C(=O)N(CCN2CCOCC2)C(=O)N1C
• InChI: InChI=1S/C19H29N6O4/c1-13-14(2)25-15-16(20-18(25)23(13)9-10-28-4)21(3)19(27)24(17(15)26)6-5-22-7-11-29-12-8-22/h15H,5-12H2,1-4H3/q+1
• InChIKey: CNFDCYQBAKCHNC-UHFFFAOYSA-N
• XLogP: -0.15
• TPSA: 83.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.48
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-(2-methoxyethyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (CID 73328407) is 6-(2-methoxyethyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.

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

The canonical SMILES for 6-(2-methoxyethyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is COCC[n+]1c(C)c(C)n2c1N=C1C2C(=O)N(CCN2CCOCC2)C(=O)N1C.

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

The InChIKey is CNFDCYQBAKCHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N6O4/c1-13-14(2)25-15-16(20-18(25)23(13)9-10-28-4)21(3)19(27)24(17(15)26)6-5-22-7-11-29-12-8-22/h15H,5-12H2,1-4H3/q+1.

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

6-(2-methoxyethyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione has a molecular weight of 405.48 g/mol, XLogP of -0.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-methoxyethyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is sourced from PubChem (CID 73328407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).