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

C17H25N6O4+ — CID 73328672

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

6-(2-hydroxyethyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (PubChem CID 73328672) has the molecular formula C17H25N6O4+ and a molecular weight of 377.43 g/mol. Its IUPAC name is 6-(2-hydroxyethyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.

Molecular Properties

• Compound Name: 6-(2-hydroxyethyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
• PubChem CID: 73328672
• Molecular Formula: C17H25N6O4+
• Molecular Weight: 377.43 g/mol
• Exact Mass: 377.19
• IUPAC Name: 6-(2-hydroxyethyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
• SMILES: Cc1c[n+]2c(n1CCO)N=C1C2C(=O)N(CCN2CCOCC2)C(=O)N1C
• InChI: InChI=1S/C17H25N6O4/c1-12-11-23-13-14(18-16(23)21(12)5-8-24)19(2)17(26)22(15(13)25)4-3-20-6-9-27-10-7-20/h11,13,24H,3-10H2,1-2H3/q+1
• InChIKey: GDBLJYAPZVDPIG-UHFFFAOYSA-N
• XLogP: -1.11
• TPSA: 94.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.43
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	1
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-hydroxyethyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?

The IUPAC name of 6-(2-hydroxyethyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (CID 73328672) is 6-(2-hydroxyethyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.

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

The canonical SMILES for 6-(2-hydroxyethyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is Cc1c[n+]2c(n1CCO)N=C1C2C(=O)N(CCN2CCOCC2)C(=O)N1C.

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

The InChIKey is GDBLJYAPZVDPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N6O4/c1-12-11-23-13-14(18-16(23)21(12)5-8-24)19(2)17(26)22(15(13)25)4-3-20-6-9-27-10-7-20/h11,13,24H,3-10H2,1-2H3/q+1.

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

6-(2-hydroxyethyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione has a molecular weight of 377.43 g/mol, XLogP of -1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-hydroxyethyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is sourced from PubChem (CID 73328672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).