[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate

C16H20N2O10S2 — CID 125038064

About [(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate

[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate (PubChem CID 125038064) has the molecular formula C16H20N2O10S2 and a molecular weight of 464.47 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate
• PubChem CID: 125038064
• Molecular Formula: C16H20N2O10S2
• Molecular Weight: 464.47 g/mol
• Exact Mass: 464.06
• IUPAC Name: [(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate
• SMILES: O=S(=O)(O)O/N=C(\Cc1c[nH]c2cccc(O)c12)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/b18-11+/t10-,13+,14-,15+,16+/m1/s1
• InChIKey: CSMYCLLHRFFFLG-DQQKIDHKSA-N
• XLogP: -0.92
• TPSA: 202.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	464.47
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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 [(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate?

The IUPAC name of [(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate (CID 125038064) is [(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate.

What is the SMILES notation for [(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate?

The canonical SMILES for [(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate is O=S(=O)(O)O/N=C(\Cc1c[nH]c2cccc(O)c12)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate?

The InChIKey is CSMYCLLHRFFFLG-DQQKIDHKSA-N. The full InChI is InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/b18-11+/t10-,13+,14-,15+,16+/m1/s1.

What are the key properties of [(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate?

[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate has a molecular weight of 464.47 g/mol, XLogP of -0.92, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate is sourced from PubChem (CID 125038064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).