2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C18H25N3O10S — CID 20677823

About 2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 20677823) has the molecular formula C18H25N3O10S and a molecular weight of 475.48 g/mol. Its IUPAC name is 2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 20677823
• Molecular Formula: C18H25N3O10S
• Molecular Weight: 475.48 g/mol
• Exact Mass: 475.13
• IUPAC Name: 2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: [N-]=[N+]=NC1C(O)C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC1S(=O)c1ccccc1
• InChI: InChI=1S/C18H25N3O10S/c19-21-20-11-13(25)16(31-17-15(27)14(26)12(24)9(6-22)29-17)10(7-23)30-18(11)32(28)8-4-2-1-3-5-8/h1-5,9-18,22-27H,6-7H2
• InChIKey: DINWPJACQMXCNS-UHFFFAOYSA-N
• XLogP: -2.26
• TPSA: 214.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	475.48
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 20677823) is 2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is [N-]=[N+]=NC1C(O)C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC1S(=O)c1ccccc1.

What is the InChIKey of 2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is DINWPJACQMXCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O10S/c19-21-20-11-13(25)16(31-17-15(27)14(26)12(24)9(6-22)29-17)10(7-23)30-18(11)32(28)8-4-2-1-3-5-8/h1-5,9-18,22-27H,6-7H2.

What are the key properties of 2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 475.48 g/mol, XLogP of -2.26, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 20677823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).