N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;trioxathietane 4,4-dioxide

C8H15NO11S — CID 159096116

About N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;trioxathietane 4,4-dioxide

N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;trioxathietane 4,4-dioxide (PubChem CID 159096116) has the molecular formula C8H15NO11S and a molecular weight of 333.27 g/mol. Its IUPAC name is N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;trioxathietane 4,4-dioxide.

Molecular Properties

• Compound Name: N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;trioxathietane 4,4-dioxide
• PubChem CID: 159096116
• Molecular Formula: C8H15NO11S
• Molecular Weight: 333.27 g/mol
• Exact Mass: 333.04
• IUPAC Name: N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;trioxathietane 4,4-dioxide
• SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O.O=S1(=O)OOO1
• InChI: InChI=1S/C8H15NO6.O5S/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14;1-6(2)4-3-5-6/h4-8,10,12-14H,2H2,1H3,(H,9,11);/t4-,5-,6+,7-,8?;/m1./s1
• InChIKey: KCRNGMITEXXVGA-DBKUKYHUSA-N
• XLogP: -3.95
• TPSA: 181.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	333.27
LogP ≤ 5	-3.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;trioxathietane 4,4-dioxide?

The IUPAC name of N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;trioxathietane 4,4-dioxide (CID 159096116) is N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;trioxathietane 4,4-dioxide.

What is the SMILES notation for N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;trioxathietane 4,4-dioxide?

The canonical SMILES for N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;trioxathietane 4,4-dioxide is CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O.O=S1(=O)OOO1.

What is the InChIKey of N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;trioxathietane 4,4-dioxide?

The InChIKey is KCRNGMITEXXVGA-DBKUKYHUSA-N. The full InChI is InChI=1S/C8H15NO6.O5S/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14;1-6(2)4-3-5-6/h4-8,10,12-14H,2H2,1H3,(H,9,11);/t4-,5-,6+,7-,8?;/m1./s1.

What are the key properties of N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;trioxathietane 4,4-dioxide?

N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;trioxathietane 4,4-dioxide has a molecular weight of 333.27 g/mol, XLogP of -3.95, 2 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;trioxathietane 4,4-dioxide is sourced from PubChem (CID 159096116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).