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

C17H22N2O10S2 — CID 162639117

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

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-methoxy-1H-indol-2-yl)-N-sulfooxyethanimidothioate (PubChem CID 162639117) has the molecular formula C17H22N2O10S2 and a molecular weight of 478.50 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-methoxy-1H-indol-2-yl)-N-sulfooxyethanimidothioate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-methoxy-1H-indol-2-yl)-N-sulfooxyethanimidothioate
• PubChem CID: 162639117
• Molecular Formula: C17H22N2O10S2
• Molecular Weight: 478.50 g/mol
• Exact Mass: 478.07
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-methoxy-1H-indol-2-yl)-N-sulfooxyethanimidothioate
• SMILES: COc1cccc2[nH]c(C/C(=N\OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12
• InChI: InChI=1S/C17H22N2O10S2/c1-27-11-4-2-3-10-9(11)5-8(18-10)6-13(19-29-31(24,25)26)30-17-16(23)15(22)14(21)12(7-20)28-17/h2-5,12,14-18,20-23H,6-7H2,1H3,(H,24,25,26)/b19-13+/t12-,14-,15+,16-,17+/m1/s1
• InChIKey: MBJQLLNWPGGFDP-KBAFKIMFSA-N
• XLogP: -0.62
• TPSA: 191.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	478.50
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	6
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,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-methoxy-1H-indol-2-yl)-N-sulfooxyethanimidothioate?

The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-methoxy-1H-indol-2-yl)-N-sulfooxyethanimidothioate (CID 162639117) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-methoxy-1H-indol-2-yl)-N-sulfooxyethanimidothioate.

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

The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-methoxy-1H-indol-2-yl)-N-sulfooxyethanimidothioate is COc1cccc2[nH]c(C/C(=N\OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12.

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

The InChIKey is MBJQLLNWPGGFDP-KBAFKIMFSA-N. The full InChI is InChI=1S/C17H22N2O10S2/c1-27-11-4-2-3-10-9(11)5-8(18-10)6-13(19-29-31(24,25)26)30-17-16(23)15(22)14(21)12(7-20)28-17/h2-5,12,14-18,20-23H,6-7H2,1H3,(H,24,25,26)/b19-13+/t12-,14-,15+,16-,17+/m1/s1.

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

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-methoxy-1H-indol-2-yl)-N-sulfooxyethanimidothioate has a molecular weight of 478.50 g/mol, XLogP of -0.62, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-methoxy-1H-indol-2-yl)-N-sulfooxyethanimidothioate is sourced from PubChem (CID 162639117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).