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

C17H22N2O10S2 — CID 157009750

IUPAC[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(5-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate
SMILESCOc1ccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c1
InChIInChI=1S/C17H22N2O10S2/c1-27-9-2-3-11-10(5-9)8(6-18-11)4-13(19-29-31(24,25)26)30-17-16(23)15(22)14(21)12(7-20)28-17/h2-3,5-6,12,14-18,20-23H,4,7H2,1H3,(H,24,25,26)/b19-13-/t12-,14-,15+,16-,17+/m1/s1
InChIKeyVGSOGNUJYYDTSG-QEERMAAGSA-N
MW478.50 g/mol
LogP-0.62
Rot. Bonds7

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

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(5-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate (PubChem CID 157009750) 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] (1Z)-2-(5-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(5-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate
PubChem CID157009750
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] (1Z)-2-(5-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate
SMILESCOc1ccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c1
InChIInChI=1S/C17H22N2O10S2/c1-27-9-2-3-11-10(5-9)8(6-18-11)4-13(19-29-31(24,25)26)30-17-16(23)15(22)14(21)12(7-20)28-17/h2-3,5-6,12,14-18,20-23H,4,7H2,1H3,(H,24,25,26)/b19-13-/t12-,14-,15+,16-,17+/m1/s1
InChIKeyVGSOGNUJYYDTSG-QEERMAAGSA-N
XLogP-0.62
TPSA191.13 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500478.50
LogP ≤ 5-0.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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] (1Z)-2-(5-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate?
The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(5-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate (CID 157009750) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(5-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(5-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(5-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate is COc1ccc2[nH]cc(C/C(=N/OS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c1.
What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(5-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate?
The InChIKey is VGSOGNUJYYDTSG-QEERMAAGSA-N. The full InChI is InChI=1S/C17H22N2O10S2/c1-27-9-2-3-11-10(5-9)8(6-18-11)4-13(19-29-31(24,25)26)30-17-16(23)15(22)14(21)12(7-20)28-17/h2-3,5-6,12,14-18,20-23H,4,7H2,1H3,(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] (1Z)-2-(5-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate?
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(5-methoxy-1H-indol-3-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] (1Z)-2-(5-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate is sourced from PubChem (CID 157009750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).