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

C14H25NO14S — CID 162367382

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

[(2R,3R,4S,5S)-5-acetamido-4,6-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-hydroxymethanesulfonic acid (PubChem CID 162367382) has the molecular formula C14H25NO14S and a molecular weight of 463.41 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-5-acetamido-4,6-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-hydroxymethanesulfonic acid.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S)-5-acetamido-4,6-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-hydroxymethanesulfonic acid
• PubChem CID: 162367382
• Molecular Formula: C14H25NO14S
• Molecular Weight: 463.41 g/mol
• Exact Mass: 463.10
• IUPAC Name: [(2R,3R,4S,5S)-5-acetamido-4,6-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-hydroxymethanesulfonic acid
• SMILES: CC(=O)N[C@@H]1C(O)O[C@@H](C(O)S(=O)(=O)O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O
• InChI: InChI=1S/C14H25NO14S/c1-3(17)15-5-7(19)10(11(28-12(5)22)13(23)30(24,25)26)29-14-9(21)8(20)6(18)4(2-16)27-14/h4-14,16,18-23H,2H2,1H3,(H,15,17)(H,24,25,26)/t4-,5+,6+,7+,8+,9-,10-,11-,12?,13?,14+/m1/s1
• InChIKey: QRBCEBICQQCGCV-UXFKGWTMSA-N
• XLogP: -6.04
• TPSA: 252.77 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	463.41
LogP ≤ 5	-6.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5S)-5-acetamido-4,6-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-hydroxymethanesulfonic acid (CID 162367382) is [(2R,3R,4S,5S)-5-acetamido-4,6-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-hydroxymethanesulfonic acid.

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

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

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

The InChIKey is QRBCEBICQQCGCV-UXFKGWTMSA-N. The full InChI is InChI=1S/C14H25NO14S/c1-3(17)15-5-7(19)10(11(28-12(5)22)13(23)30(24,25)26)29-14-9(21)8(20)6(18)4(2-16)27-14/h4-14,16,18-23H,2H2,1H3,(H,15,17)(H,24,25,26)/t4-,5+,6+,7+,8+,9-,10-,11-,12?,13?,14+/m1/s1.

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

[(2R,3R,4S,5S)-5-acetamido-4,6-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-hydroxymethanesulfonic acid has a molecular weight of 463.41 g/mol, XLogP of -6.04, 6 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S)-5-acetamido-4,6-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-hydroxymethanesulfonic acid is sourced from PubChem (CID 162367382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).