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

C10H11N3O13S2 — CID 91197308

IUPACmethyl 2,5-dihydroxy-1-(5-hydroxy-3-methoxyperoxysulfanyl-2-oxoimidazol-1-yl)oxycarbonyloxypyrrole-3-sulfonate
SMILESCOOOSn1cc(O)n(OC(=O)On2c(O)cc(S(=O)(=O)OC)c2O)c1=O
InChIInChI=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
InChIKeyWDSXPPWMEQYUNV-UHFFFAOYSA-N
MW445.34 g/mol
LogP-1.50
Rot. Bonds8

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 Namemethyl 2,5-dihydroxy-1-(5-hydroxy-3-methoxyperoxysulfanyl-2-oxoimidazol-1-yl)oxycarbonyloxypyrrole-3-sulfonate
PubChem CID91197308
Molecular FormulaC10H11N3O13S2
Molecular Weight445.34 g/mol
Exact Mass444.97
IUPAC Namemethyl 2,5-dihydroxy-1-(5-hydroxy-3-methoxyperoxysulfanyl-2-oxoimidazol-1-yl)oxycarbonyloxypyrrole-3-sulfonate
SMILESCOOOSn1cc(O)n(OC(=O)On2c(O)cc(S(=O)(=O)OC)c2O)c1=O
InChIInChI=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
InChIKeyWDSXPPWMEQYUNV-UHFFFAOYSA-N
XLogP-1.50
TPSA199.14 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.34
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

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'}

Analyze methyl 2,5-dihydroxy-1-(5-hydroxy-3-methoxyperoxysulfanyl-2-oxoimidazol-1-yl)oxycarbonyloxypyrrole-3-sulfonate with MolForge

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Related Compounds

1-[4-(2,5-Dioxopyrrol-1-yl)butoxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 57051631
1-Carboxyoxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 57112573
Methyl 1-(2,5-dihydroxy-3-methoxyperoxysulfanylpyrrol-1-yl)oxycarbonyloxy-2,5-dihydroxypyrrole-3-sulfonate
CID 91054532
(2,5-Dihydroxy-3-methoxysulfonylpyrrol-1-yl) acetate
CID 91582119

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).