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

C17H19IN6O5 — CID 10481568

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

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide (PubChem CID 10481568) has the molecular formula C17H19IN6O5 and a molecular weight of 514.28 g/mol. Its IUPAC name is [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide.

Molecular Properties

• Compound Name: [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide
• PubChem CID: 10481568
• Molecular Formula: C17H19IN6O5
• Molecular Weight: 514.28 g/mol
• Exact Mass: 514.05
• IUPAC Name: [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide
• SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)c3ccc[n+](C)c3)O2)c(=O)[nH]c1=O.[I-]
• InChI: InChI=1S/C17H18N6O5.HI/c1-10-7-23(17(26)19-15(10)24)14-6-12(20-21-18)13(28-14)9-27-16(25)11-4-3-5-22(2)8-11;/h3-5,7-8,12-14H,6,9H2,1-2H3;1H/t12-,13+,14+;/m0./s1
• InChIKey: AUIMKSYHRXGZPG-SOIKFHLCSA-N
• XLogP: -2.50
• TPSA: 143.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.28
LogP ≤ 5	-2.50
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 [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide?

The IUPAC name of [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide (CID 10481568) is [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide.

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

The canonical SMILES for [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide is Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)c3ccc[n+](C)c3)O2)c(=O)[nH]c1=O.[I-].

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

The InChIKey is AUIMKSYHRXGZPG-SOIKFHLCSA-N. The full InChI is InChI=1S/C17H18N6O5.HI/c1-10-7-23(17(26)19-15(10)24)14-6-12(20-21-18)13(28-14)9-27-16(25)11-4-3-5-22(2)8-11;/h3-5,7-8,12-14H,6,9H2,1-2H3;1H/t12-,13+,14+;/m0./s1.

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

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide has a molecular weight of 514.28 g/mol, XLogP of -2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide is sourced from PubChem (CID 10481568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).