methyl 2-[6-(2-methoxyethyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]propanoate

C17H24N5O5+ — CID 73328405

About methyl 2-[6-(2-methoxyethyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]propanoate

methyl 2-[6-(2-methoxyethyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]propanoate (PubChem CID 73328405) has the molecular formula C17H24N5O5+ and a molecular weight of 378.41 g/mol. Its IUPAC name is methyl 2-[6-(2-methoxyethyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 2-[6-(2-methoxyethyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]propanoate
• PubChem CID: 73328405
• Molecular Formula: C17H24N5O5+
• Molecular Weight: 378.41 g/mol
• Exact Mass: 378.18
• IUPAC Name: methyl 2-[6-(2-methoxyethyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]propanoate
• SMILES: COCC[n+]1c(C)c(C)n2c1N=C1C2C(=O)N(C(C)C(=O)OC)C(=O)N1C
• InChI: InChI=1S/C17H24N5O5/c1-9-10(2)21-12-13(18-16(21)20(9)7-8-26-5)19(4)17(25)22(14(12)23)11(3)15(24)27-6/h11-12H,7-8H2,1-6H3/q+1
• InChIKey: RHVHXJHXERTAAG-UHFFFAOYSA-N
• XLogP: 0.08
• TPSA: 97.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.41
LogP ≤ 5	0.08
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 methyl 2-[6-(2-methoxyethyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]propanoate?

The IUPAC name of methyl 2-[6-(2-methoxyethyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]propanoate (CID 73328405) is methyl 2-[6-(2-methoxyethyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]propanoate.

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

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

What is the InChIKey of methyl 2-[6-(2-methoxyethyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]propanoate?

The InChIKey is RHVHXJHXERTAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N5O5/c1-9-10(2)21-12-13(18-16(21)20(9)7-8-26-5)19(4)17(25)22(14(12)23)11(3)15(24)27-6/h11-12H,7-8H2,1-6H3/q+1.

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

methyl 2-[6-(2-methoxyethyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]propanoate has a molecular weight of 378.41 g/mol, XLogP of 0.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-(2-methoxyethyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]propanoate is sourced from PubChem (CID 73328405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).