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

C14H17N2NaO11S — CID 102379892

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

sodium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate (PubChem CID 102379892) has the molecular formula C14H17N2NaO11S and a molecular weight of 444.35 g/mol. Its IUPAC name is sodium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate.

Molecular Properties

• Compound Name: sodium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate
• PubChem CID: 102379892
• Molecular Formula: C14H17N2NaO11S
• Molecular Weight: 444.35 g/mol
• Exact Mass: 444.05
• IUPAC Name: sodium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate
• SMILES: CC(=O)N[C@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O.[Na+]
• InChI: InChI=1S/C14H18N2O11S.Na/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/t10-,11-,12-,13-,14-;/m1./s1
• InChIKey: FVGZOSAHRAJWFT-XAWYEFCRSA-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	444.35
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 sodium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate?

The IUPAC name of sodium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate (CID 102379892) is sodium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate.

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

The canonical SMILES for sodium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate is CC(=O)N[C@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O.[Na+].

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

The InChIKey is FVGZOSAHRAJWFT-XAWYEFCRSA-M. The full InChI is InChI=1S/C14H18N2O11S.Na/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/t10-,11-,12-,13-,14-;/m1./s1.

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

sodium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate has a molecular weight of 444.35 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 sodium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate is sourced from PubChem (CID 102379892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).