disodium;[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R)-5-acetamido-2,4-dihydroxy-6-oxo-1-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl sulfate

C14H23NNa2O17S2 — CID 155487359

About disodium;[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R)-5-acetamido-2,4-dihydroxy-6-oxo-1-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl sulfate

disodium;[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R)-5-acetamido-2,4-dihydroxy-6-oxo-1-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl sulfate (PubChem CID 155487359) has the molecular formula C14H23NNa2O17S2 and a molecular weight of 587.44 g/mol. Its IUPAC name is disodium;[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R)-5-acetamido-2,4-dihydroxy-6-oxo-1-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl sulfate.

Molecular Properties

• Compound Name: disodium;[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R)-5-acetamido-2,4-dihydroxy-6-oxo-1-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl sulfate
• PubChem CID: 155487359
• Molecular Formula: C14H23NNa2O17S2
• Molecular Weight: 587.44 g/mol
• Exact Mass: 587.02
• IUPAC Name: disodium;[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R)-5-acetamido-2,4-dihydroxy-6-oxo-1-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl sulfate
• SMILES: CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@H]1O)[C@H](O)COS(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C14H25NO17S2.2Na/c1-5(17)15-6(2-16)9(19)13(7(18)3-29-33(23,24)25)32-14-12(22)11(21)10(20)8(31-14)4-30-34(26,27)28;;/h2,6-14,18-22H,3-4H2,1H3,(H,15,17)(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2/t6-,7+,8+,9+,10-,11-,12+,13+,14-;;/m0../s1
• InChIKey: CUOOXWKMPZJMPD-OVCFVGSBSA-L
• XLogP: -12.43
• TPSA: 298.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	587.44
LogP ≤ 5	-12.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 disodium;[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R)-5-acetamido-2,4-dihydroxy-6-oxo-1-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl sulfate?

The IUPAC name of disodium;[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R)-5-acetamido-2,4-dihydroxy-6-oxo-1-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl sulfate (CID 155487359) is disodium;[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R)-5-acetamido-2,4-dihydroxy-6-oxo-1-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl sulfate.

What is the SMILES notation for disodium;[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R)-5-acetamido-2,4-dihydroxy-6-oxo-1-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl sulfate?

The canonical SMILES for disodium;[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R)-5-acetamido-2,4-dihydroxy-6-oxo-1-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl sulfate is CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@H]1O)[C@H](O)COS(=O)(=O)[O-].[Na+].[Na+].

What is the InChIKey of disodium;[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R)-5-acetamido-2,4-dihydroxy-6-oxo-1-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl sulfate?

The InChIKey is CUOOXWKMPZJMPD-OVCFVGSBSA-L. The full InChI is InChI=1S/C14H25NO17S2.2Na/c1-5(17)15-6(2-16)9(19)13(7(18)3-29-33(23,24)25)32-14-12(22)11(21)10(20)8(31-14)4-30-34(26,27)28;;/h2,6-14,18-22H,3-4H2,1H3,(H,15,17)(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2/t6-,7+,8+,9+,10-,11-,12+,13+,14-;;/m0../s1.

What are the key properties of disodium;[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R)-5-acetamido-2,4-dihydroxy-6-oxo-1-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl sulfate?

disodium;[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R)-5-acetamido-2,4-dihydroxy-6-oxo-1-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl sulfate has a molecular weight of 587.44 g/mol, XLogP of -12.43, 13 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R)-5-acetamido-2,4-dihydroxy-6-oxo-1-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl sulfate is sourced from PubChem (CID 155487359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).