Methyl 2,5-dihydroxy-1-(5-hydroxy-3-methoxyperoxysulfanyl-2-oxoimidazol-1-yl)oxycarbonyloxypyrrole-3-sulfonate

C₁₀H₁₁N₃O₁₃S₂ — CID 91197308

About Methyl 2,5-dihydroxy-1-(5-hydroxy-3-methoxyperoxysulfanyl-2-oxoimidazol-1-yl)oxycarbonyloxypyrrole-3-sulfonate

Methyl 2,5-dihydroxy-1-(5-hydroxy-3-methoxyperoxysulfanyl-2-oxoimidazol-1-yl)oxycarbonyloxypyrrole-3-sulfonate (PubChem CID 91197308) has the molecular formula C₁₀H₁₁N₃O₁₃S₂ and a molecular weight of 445.34 g/mol. Its IUPAC name is methyl 2,5-dihydroxy-1-(5-hydroxy-3-methoxyperoxysulfanyl-2-oxoimidazol-1-yl)oxycarbonyloxypyrrole-3-sulfonate.

Molecular Properties

• Compound Name: Methyl 2,5-dihydroxy-1-(5-hydroxy-3-methoxyperoxysulfanyl-2-oxoimidazol-1-yl)oxycarbonyloxypyrrole-3-sulfonate
• PubChem CID: 91197308
• Molecular Formula: C₁₀H₁₁N₃O₁₃S₂
• Molecular Weight: 445.34 g/mol
• Exact Mass: 444.97
• IUPAC Name: methyl 2,5-dihydroxy-1-(5-hydroxy-3-methoxyperoxysulfanyl-2-oxoimidazol-1-yl)oxycarbonyloxypyrrole-3-sulfonate
• SMILES: COOOSn1cc(O)n(OC(=O)On2c(O)cc(S(=O)(=O)OC)c2O)c1=O
• InChI: InChI=1S/C10H11N3O13S2/c1-21-25-26-27-11-4-7(15)13(9(11)17)24-10(18)23-12-6(14)3-5(8(12)16)28(19,20)22-2/h3-4,14-16H,1-2H3
• InChIKey: WDSXPPWMEQYUNV-UHFFFAOYSA-N
• XLogP: -1.50
• TPSA: 199.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.34
LogP ≤ 5	-1.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 2,5-dihydroxy-1-(5-hydroxy-3-methoxyperoxysulfanyl-2-oxoimidazol-1-yl)oxycarbonyloxypyrrole-3-sulfonate?

The IUPAC name of Methyl 2,5-dihydroxy-1-(5-hydroxy-3-methoxyperoxysulfanyl-2-oxoimidazol-1-yl)oxycarbonyloxypyrrole-3-sulfonate (CID 91197308) is methyl 2,5-dihydroxy-1-(5-hydroxy-3-methoxyperoxysulfanyl-2-oxoimidazol-1-yl)oxycarbonyloxypyrrole-3-sulfonate.

What is the SMILES notation for Methyl 2,5-dihydroxy-1-(5-hydroxy-3-methoxyperoxysulfanyl-2-oxoimidazol-1-yl)oxycarbonyloxypyrrole-3-sulfonate?

The canonical SMILES for Methyl 2,5-dihydroxy-1-(5-hydroxy-3-methoxyperoxysulfanyl-2-oxoimidazol-1-yl)oxycarbonyloxypyrrole-3-sulfonate is COOOSn1cc(O)n(OC(=O)On2c(O)cc(S(=O)(=O)OC)c2O)c1=O.

What is the InChIKey of Methyl 2,5-dihydroxy-1-(5-hydroxy-3-methoxyperoxysulfanyl-2-oxoimidazol-1-yl)oxycarbonyloxypyrrole-3-sulfonate?

The InChIKey is WDSXPPWMEQYUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O13S2/c1-21-25-26-27-11-4-7(15)13(9(11)17)24-10(18)23-12-6(14)3-5(8(12)16)28(19,20)22-2/h3-4,14-16H,1-2H3.

What are the key properties of Methyl 2,5-dihydroxy-1-(5-hydroxy-3-methoxyperoxysulfanyl-2-oxoimidazol-1-yl)oxycarbonyloxypyrrole-3-sulfonate?

Methyl 2,5-dihydroxy-1-(5-hydroxy-3-methoxyperoxysulfanyl-2-oxoimidazol-1-yl)oxycarbonyloxypyrrole-3-sulfonate has a molecular weight of 445.34 g/mol, XLogP of -1.50, 8 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2,5-dihydroxy-1-(5-hydroxy-3-methoxyperoxysulfanyl-2-oxoimidazol-1-yl)oxycarbonyloxypyrrole-3-sulfonate is sourced from PubChem (CID 91197308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91197308 — identifiers, structure, computed properties (public domain)

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