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

C14H25NO14S — CID 91848878

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

[(2R,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 91848878) has the molecular formula C14H25NO14S and a molecular weight of 463.41 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 91848878
• Molecular Formula: C14H25NO14S
• Molecular Weight: 463.41 g/mol
• Exact Mass: 463.10
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
• SMILES: CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](CO)O[C@@H]1O
• InChI: InChI=1S/C14H25NO14S/c1-4(17)15-7-12(9(19)5(2-16)27-13(7)22)29-14-11(21)10(20)8(18)6(28-14)3-26-30(23,24)25/h5-14,16,18-22H,2-3H2,1H3,(H,15,17)(H,23,24,25)/t5-,6-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1
• InChIKey: ZSSIKYJYLIRCAK-IQKNWYLPSA-N
• XLogP: -5.43
• TPSA: 241.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	463.41
LogP ≤ 5	-5.43
H-Bond Donors ≤ 5	8
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,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [(2R,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate (CID 91848878) is [(2R,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate.

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

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

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

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

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

[(2R,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 463.41 g/mol, XLogP of -5.43, 7 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 91848878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).