[3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide

C16H17IN6O5 — CID 14756134

About [3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide

[3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide (PubChem CID 14756134) has the molecular formula C16H17IN6O5 and a molecular weight of 500.25 g/mol. Its IUPAC name is [3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide.

Molecular Properties

• Compound Name: [3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide
• PubChem CID: 14756134
• Molecular Formula: C16H17IN6O5
• Molecular Weight: 500.25 g/mol
• Exact Mass: 500.03
• IUPAC Name: [3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide
• SMILES: C[n+]1cccc(C(=O)OCC2OC(n3ccc(=O)[nH]c3=O)CC2N=[N+]=[N-])c1.[I-]
• InChI: InChI=1S/C16H16N6O5.HI/c1-21-5-2-3-10(8-21)15(24)26-9-12-11(19-20-17)7-14(27-12)22-6-4-13(23)18-16(22)25;/h2-6,8,11-12,14H,7,9H2,1H3;1H
• InChIKey: AKICERUVDURTHB-UHFFFAOYSA-N
• XLogP: -2.81
• TPSA: 143.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.25
LogP ≤ 5	-2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide?

The IUPAC name of [3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide (CID 14756134) is [3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide.

What is the SMILES notation for [3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide?

The canonical SMILES for [3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide is C[n+]1cccc(C(=O)OCC2OC(n3ccc(=O)[nH]c3=O)CC2N=[N+]=[N-])c1.[I-].

What is the InChIKey of [3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide?

The InChIKey is AKICERUVDURTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O5.HI/c1-21-5-2-3-10(8-21)15(24)26-9-12-11(19-20-17)7-14(27-12)22-6-4-13(23)18-16(22)25;/h2-6,8,11-12,14H,7,9H2,1H3;1H.

What are the key properties of [3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide?

[3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide has a molecular weight of 500.25 g/mol, XLogP of -2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide is sourced from PubChem (CID 14756134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).