[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate

C14H24NO14S- — CID 172638733

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

[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate (PubChem CID 172638733) has the molecular formula C14H24NO14S- and a molecular weight of 462.41 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate
• PubChem CID: 172638733
• Molecular Formula: C14H24NO14S-
• Molecular Weight: 462.41 g/mol
• Exact Mass: 462.09
• IUPAC Name: [(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate
• SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](COS(=O)(=O)[O-])O[C@H]1O
• InChI: InChI=1S/C14H25NO14S/c1-4(17)15-7-9(19)12(6(27-13(7)22)3-26-30(23,24)25)29-14-11(21)10(20)8(18)5(2-16)28-14/h5-14,16,18-22H,2-3H2,1H3,(H,15,17)(H,23,24,25)/p-1/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1
• InChIKey: NTMMYALXQBBJDF-LODBTCKLSA-M
• XLogP: -5.77
• TPSA: 244.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	462.41
LogP ≤ 5	-5.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate?

The IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate (CID 172638733) is [(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate.

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

The canonical SMILES for [(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate is CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](COS(=O)(=O)[O-])O[C@H]1O.

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

The InChIKey is NTMMYALXQBBJDF-LODBTCKLSA-M. The full InChI is InChI=1S/C14H25NO14S/c1-4(17)15-7-9(19)12(6(27-13(7)22)3-26-30(23,24)25)29-14-11(21)10(20)8(18)5(2-16)28-14/h5-14,16,18-22H,2-3H2,1H3,(H,15,17)(H,23,24,25)/p-1/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1.

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

[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate has a molecular weight of 462.41 g/mol, XLogP of -5.77, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate is sourced from PubChem (CID 172638733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).