potassium [5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate

C14H17KN2O11S — CID 50909627

About potassium [5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate

potassium [5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate (PubChem CID 50909627) has the molecular formula C14H17KN2O11S and a molecular weight of 460.46 g/mol. Its IUPAC name is potassium [5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate.

Molecular Properties

• Compound Name: potassium [5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate
• PubChem CID: 50909627
• Molecular Formula: C14H17KN2O11S
• Molecular Weight: 460.46 g/mol
• Exact Mass: 460.02
• IUPAC Name: potassium [5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate
• SMILES: CC(=O)NC1C(Oc2ccc([N+](=O)[O-])cc2)OC(COS(=O)(=O)[O-])C(O)C1O.[K+]
• InChI: InChI=1S/C14H18N2O11S.K/c1-7(17)15-11-13(19)12(18)10(6-25-28(22,23)24)27-14(11)26-9-4-2-8(3-5-9)16(20)21;/h2-5,10-14,18-19H,6H2,1H3,(H,15,17)(H,22,23,24);/q;+1/p-1
• InChIKey: OWFVRPVXAZQCAE-UHFFFAOYSA-M
• XLogP: -4.59
• TPSA: 197.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.46
LogP ≤ 5	-4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium [5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate?

The IUPAC name of potassium [5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate (CID 50909627) is potassium [5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate.

What is the SMILES notation for potassium [5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate?

The canonical SMILES for potassium [5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate is CC(=O)NC1C(Oc2ccc([N+](=O)[O-])cc2)OC(COS(=O)(=O)[O-])C(O)C1O.[K+].

What is the InChIKey of potassium [5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate?

The InChIKey is OWFVRPVXAZQCAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18N2O11S.K/c1-7(17)15-11-13(19)12(18)10(6-25-28(22,23)24)27-14(11)26-9-4-2-8(3-5-9)16(20)21;/h2-5,10-14,18-19H,6H2,1H3,(H,15,17)(H,22,23,24);/q;+1/p-1.

What are the key properties of potassium [5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate?

potassium [5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate has a molecular weight of 460.46 g/mol, XLogP of -4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for potassium [5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate is sourced from PubChem (CID 50909627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).