[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

C14H25NO17S2 — CID 70788957

About [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 70788957) has the molecular formula C14H25NO17S2 and a molecular weight of 543.48 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
• PubChem CID: 70788957
• Molecular Formula: C14H25NO17S2
• Molecular Weight: 543.48 g/mol
• Exact Mass: 543.06
• IUPAC Name: [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
• SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]2O)[C@@H](CO)O[C@H]1O
• InChI: InChI=1S/C14H25NO17S2/c1-4(17)15-7-9(19)11(5(2-16)29-13(7)21)31-14-10(20)12(32-34(25,26)27)8(18)6(30-14)3-28-33(22,23)24/h5-14,16,18-21H,2-3H2,1H3,(H,15,17)(H,22,23,24)(H,25,26,27)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14+/m1/s1
• InChIKey: PVIPSRUUDVKTRC-ZPXFZQJSSA-N
• XLogP: -5.60
• TPSA: 285.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	543.48
LogP ≤ 5	-5.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (CID 70788957) is [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.

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

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

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

The InChIKey is PVIPSRUUDVKTRC-ZPXFZQJSSA-N. The full InChI is InChI=1S/C14H25NO17S2/c1-4(17)15-7-9(19)11(5(2-16)29-13(7)21)31-14-10(20)12(32-34(25,26)27)8(18)6(30-14)3-28-33(22,23)24/h5-14,16,18-21H,2-3H2,1H3,(H,15,17)(H,22,23,24)(H,25,26,27)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14+/m1/s1.

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

[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 543.48 g/mol, XLogP of -5.60, 9 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 70788957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).