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

C14H20N5O3+ — CID 78370935

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

6-(2-methoxyethyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (PubChem CID 78370935) has the molecular formula C14H20N5O3+ and a molecular weight of 306.35 g/mol. Its IUPAC name is 6-(2-methoxyethyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.

Molecular Properties

• Compound Name: 6-(2-methoxyethyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
• PubChem CID: 78370935
• Molecular Formula: C14H20N5O3+
• Molecular Weight: 306.35 g/mol
• Exact Mass: 306.16
• IUPAC Name: 6-(2-methoxyethyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
• SMILES: COCC[n+]1c(C)c(C)n2c1N=C1C2C(=O)N(C)C(=O)N1C
• InChI: InChI=1S/C14H20N5O3/c1-8-9(2)19-10-11(15-13(19)18(8)6-7-22-5)16(3)14(21)17(4)12(10)20/h10H,6-7H2,1-5H3/q+1
• InChIKey: WQWRDCRSDVMIDP-UHFFFAOYSA-N
• XLogP: 0.15
• TPSA: 71.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	306.35
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?

The IUPAC name of 6-(2-methoxyethyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (CID 78370935) is 6-(2-methoxyethyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.

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

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

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

The InChIKey is WQWRDCRSDVMIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N5O3/c1-8-9(2)19-10-11(15-13(19)18(8)6-7-22-5)16(3)14(21)17(4)12(10)20/h10H,6-7H2,1-5H3/q+1.

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

6-(2-methoxyethyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione has a molecular weight of 306.35 g/mol, XLogP of 0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-methoxyethyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is sourced from PubChem (CID 78370935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).