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

C17H22N2O10S2 — CID 5485217

IUPAC[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate
SMILESCOn1cc(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21
InChIInChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13+/t12-,14-,15+,16-,17+/m1/s1
InChIKeyPKKMITFKYRCCOL-RTLJINITSA-N
MW478.50 g/mol
LogP-1.09
Rot. Bonds7

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

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate (PubChem CID 5485217) 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-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate
PubChem CID5485217
Molecular FormulaC17H22N2O10S2
Molecular Weight478.50 g/mol
Exact Mass478.07
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate
SMILESCOn1cc(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21
InChIInChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13+/t12-,14-,15+,16-,17+/m1/s1
InChIKeyPKKMITFKYRCCOL-RTLJINITSA-N
XLogP-1.09
TPSA180.27 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.50
LogP ≤ 5-1.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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'}

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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-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate?
The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate (CID 5485217) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1-methoxyindol-3-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-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate is COn1cc(C/C(=N\OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21.
What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate?
The InChIKey is PKKMITFKYRCCOL-RTLJINITSA-N. The full InChI is InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13+/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-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate?
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate has a molecular weight of 478.50 g/mol, XLogP of -1.09, 7 rotatable bonds, 5 hydrogen bond donors, and 12 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-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate is sourced from PubChem (CID 5485217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).