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

C16H22N5O4+ — CID 78305489

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

methyl 2-(4,7,8-trimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-2-yl)acetate (PubChem CID 78305489) has the molecular formula C16H22N5O4+ and a molecular weight of 348.38 g/mol. Its IUPAC name is methyl 2-(4,7,8-trimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-2-yl)acetate.

Molecular Properties

• Compound Name: methyl 2-(4,7,8-trimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-2-yl)acetate
• PubChem CID: 78305489
• Molecular Formula: C16H22N5O4+
• Molecular Weight: 348.38 g/mol
• Exact Mass: 348.17
• IUPAC Name: methyl 2-(4,7,8-trimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-2-yl)acetate
• SMILES: CCC[n+]1c(C)c(C)n2c1N=C1C2C(=O)N(CC(=O)OC)C(=O)N1C
• InChI: InChI=1S/C16H22N5O4/c1-6-7-19-9(2)10(3)21-12-13(17-15(19)21)18(4)16(24)20(14(12)23)8-11(22)25-5/h12H,6-8H2,1-5H3/q+1
• InChIKey: MSBVKQQLEUJRGG-UHFFFAOYSA-N
• XLogP: 0.45
• TPSA: 88.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.38
LogP ≤ 5	0.45
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 methyl 2-(4,7,8-trimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-2-yl)acetate?

The IUPAC name of methyl 2-(4,7,8-trimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-2-yl)acetate (CID 78305489) is methyl 2-(4,7,8-trimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-2-yl)acetate.

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

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

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

The InChIKey is MSBVKQQLEUJRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N5O4/c1-6-7-19-9(2)10(3)21-12-13(17-15(19)21)18(4)16(24)20(14(12)23)8-11(22)25-5/h12H,6-8H2,1-5H3/q+1.

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

methyl 2-(4,7,8-trimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-2-yl)acetate has a molecular weight of 348.38 g/mol, XLogP of 0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(4,7,8-trimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-2-yl)acetate is sourced from PubChem (CID 78305489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).