[3,4,5-trihydroxy-6-[2-[2-[2-[4-[4-(2-oxoazetidine-1-carbonyl)phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl hydrogen sulfate

C24H32N4O13S — CID 163289930

About [3,4,5-trihydroxy-6-[2-[2-[2-[4-[4-(2-oxoazetidine-1-carbonyl)phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl hydrogen sulfate

[3,4,5-trihydroxy-6-[2-[2-[2-[4-[4-(2-oxoazetidine-1-carbonyl)phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl hydrogen sulfate (PubChem CID 163289930) has the molecular formula C24H32N4O13S and a molecular weight of 616.60 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[2-[2-[2-[4-[4-(2-oxoazetidine-1-carbonyl)phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-[2-[2-[2-[4-[4-(2-oxoazetidine-1-carbonyl)phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 163289930
• Molecular Formula: C24H32N4O13S
• Molecular Weight: 616.60 g/mol
• Exact Mass: 616.17
• IUPAC Name: [3,4,5-trihydroxy-6-[2-[2-[2-[4-[4-(2-oxoazetidine-1-carbonyl)phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl hydrogen sulfate
• SMILES: O=C1CCN1C(=O)c1ccc(-c2cn(CCOCCOCCOC3OC(COS(=O)(=O)O)C(O)C(O)C3O)nn2)cc1
• InChI: InChI=1S/C24H32N4O13S/c29-19-5-6-28(19)23(33)16-3-1-15(2-4-16)17-13-27(26-25-17)7-8-37-9-10-38-11-12-39-24-22(32)21(31)20(30)18(41-24)14-40-42(34,35)36/h1-4,13,18,20-22,24,30-32H,5-12,14H2,(H,34,35,36)
• InChIKey: CVDLPYIPLCHCEC-UHFFFAOYSA-N
• XLogP: -2.01
• TPSA: 229.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.60
LogP ≤ 5	-2.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-[2-[2-[2-[4-[4-(2-oxoazetidine-1-carbonyl)phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [3,4,5-trihydroxy-6-[2-[2-[2-[4-[4-(2-oxoazetidine-1-carbonyl)phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl hydrogen sulfate (CID 163289930) is [3,4,5-trihydroxy-6-[2-[2-[2-[4-[4-(2-oxoazetidine-1-carbonyl)phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [3,4,5-trihydroxy-6-[2-[2-[2-[4-[4-(2-oxoazetidine-1-carbonyl)phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl hydrogen sulfate?

The canonical SMILES for [3,4,5-trihydroxy-6-[2-[2-[2-[4-[4-(2-oxoazetidine-1-carbonyl)phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl hydrogen sulfate is O=C1CCN1C(=O)c1ccc(-c2cn(CCOCCOCCOC3OC(COS(=O)(=O)O)C(O)C(O)C3O)nn2)cc1.

What is the InChIKey of [3,4,5-trihydroxy-6-[2-[2-[2-[4-[4-(2-oxoazetidine-1-carbonyl)phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl hydrogen sulfate?

The InChIKey is CVDLPYIPLCHCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O13S/c29-19-5-6-28(19)23(33)16-3-1-15(2-4-16)17-13-27(26-25-17)7-8-37-9-10-38-11-12-39-24-22(32)21(31)20(30)18(41-24)14-40-42(34,35)36/h1-4,13,18,20-22,24,30-32H,5-12,14H2,(H,34,35,36).

What are the key properties of [3,4,5-trihydroxy-6-[2-[2-[2-[4-[4-(2-oxoazetidine-1-carbonyl)phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl hydrogen sulfate?

[3,4,5-trihydroxy-6-[2-[2-[2-[4-[4-(2-oxoazetidine-1-carbonyl)phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl hydrogen sulfate has a molecular weight of 616.60 g/mol, XLogP of -2.01, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-[2-[2-[2-[4-[4-(2-oxoazetidine-1-carbonyl)phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 163289930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).