[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3S)-3-hydroxy-3-(4-methoxyphenyl)-N-sulfooxypropanimidothioate

C16H23NO11S2 — CID 172930724

About [(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3S)-3-hydroxy-3-(4-methoxyphenyl)-N-sulfooxypropanimidothioate

[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3S)-3-hydroxy-3-(4-methoxyphenyl)-N-sulfooxypropanimidothioate (PubChem CID 172930724) has the molecular formula C16H23NO11S2 and a molecular weight of 469.49 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3S)-3-hydroxy-3-(4-methoxyphenyl)-N-sulfooxypropanimidothioate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3S)-3-hydroxy-3-(4-methoxyphenyl)-N-sulfooxypropanimidothioate
• PubChem CID: 172930724
• Molecular Formula: C16H23NO11S2
• Molecular Weight: 469.49 g/mol
• Exact Mass: 469.07
• IUPAC Name: [(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3S)-3-hydroxy-3-(4-methoxyphenyl)-N-sulfooxypropanimidothioate
• SMILES: COc1ccc([C@@H](O)C/C(=N/OS(=O)(=O)O)S[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C16H23NO11S2/c1-26-9-4-2-8(3-5-9)10(19)6-12(17-28-30(23,24)25)29-16-15(22)14(21)13(20)11(7-18)27-16/h2-5,10-11,13-16,18-22H,6-7H2,1H3,(H,23,24,25)/b17-12-/t10-,11+,13+,14+,15+,16+/m0/s1
• InChIKey: IRKKMCNILIZYAG-FCPBAVFSSA-N
• XLogP: -1.22
• TPSA: 195.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	469.49
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3S)-3-hydroxy-3-(4-methoxyphenyl)-N-sulfooxypropanimidothioate?

The IUPAC name of [(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3S)-3-hydroxy-3-(4-methoxyphenyl)-N-sulfooxypropanimidothioate (CID 172930724) is [(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3S)-3-hydroxy-3-(4-methoxyphenyl)-N-sulfooxypropanimidothioate.

What is the SMILES notation for [(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3S)-3-hydroxy-3-(4-methoxyphenyl)-N-sulfooxypropanimidothioate?

The canonical SMILES for [(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3S)-3-hydroxy-3-(4-methoxyphenyl)-N-sulfooxypropanimidothioate is COc1ccc([C@@H](O)C/C(=N/OS(=O)(=O)O)S[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1.

What is the InChIKey of [(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3S)-3-hydroxy-3-(4-methoxyphenyl)-N-sulfooxypropanimidothioate?

The InChIKey is IRKKMCNILIZYAG-FCPBAVFSSA-N. The full InChI is InChI=1S/C16H23NO11S2/c1-26-9-4-2-8(3-5-9)10(19)6-12(17-28-30(23,24)25)29-16-15(22)14(21)13(20)11(7-18)27-16/h2-5,10-11,13-16,18-22H,6-7H2,1H3,(H,23,24,25)/b17-12-/t10-,11+,13+,14+,15+,16+/m0/s1.

What are the key properties of [(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3S)-3-hydroxy-3-(4-methoxyphenyl)-N-sulfooxypropanimidothioate?

[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3S)-3-hydroxy-3-(4-methoxyphenyl)-N-sulfooxypropanimidothioate has a molecular weight of 469.49 g/mol, XLogP of -1.22, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3S)-3-hydroxy-3-(4-methoxyphenyl)-N-sulfooxypropanimidothioate is sourced from PubChem (CID 172930724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).