[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4Z)-N-hydroxypyridine-4-carboximidothioate

C12H16N2O6S — CID 135965880

IUPAC[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4Z)-N-hydroxypyridine-4-carboximidothioate
SMILESOC[C@H]1O[C@@H](S/C(=N\O)c2ccncc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H16N2O6S/c15-5-7-8(16)9(17)10(18)12(20-7)21-11(14-19)6-1-3-13-4-2-6/h1-4,7-10,12,15-19H,5H2/b14-11-/t7-,8-,9+,10-,12+/m1/s1
InChIKeyKNQKHXDBJYBKEG-YWOIIGPSSA-N
MW316.34 g/mol
LogP-1.25
Rot. Bonds3

About [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4Z)-N-hydroxypyridine-4-carboximidothioate

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4Z)-N-hydroxypyridine-4-carboximidothioate (PubChem CID 135965880) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4Z)-N-hydroxypyridine-4-carboximidothioate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4Z)-N-hydroxypyridine-4-carboximidothioate
PubChem CID135965880
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4Z)-N-hydroxypyridine-4-carboximidothioate
SMILESOC[C@H]1O[C@@H](S/C(=N\O)c2ccncc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H16N2O6S/c15-5-7-8(16)9(17)10(18)12(20-7)21-11(14-19)6-1-3-13-4-2-6/h1-4,7-10,12,15-19H,5H2/b14-11-/t7-,8-,9+,10-,12+/m1/s1
InChIKeyKNQKHXDBJYBKEG-YWOIIGPSSA-N
XLogP-1.25
TPSA135.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 5-1.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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] (4Z)-N-hydroxypyridine-4-carboximidothioate?
The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4Z)-N-hydroxypyridine-4-carboximidothioate (CID 135965880) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4Z)-N-hydroxypyridine-4-carboximidothioate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4Z)-N-hydroxypyridine-4-carboximidothioate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4Z)-N-hydroxypyridine-4-carboximidothioate is OC[C@H]1O[C@@H](S/C(=N\O)c2ccncc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4Z)-N-hydroxypyridine-4-carboximidothioate?
The InChIKey is KNQKHXDBJYBKEG-YWOIIGPSSA-N. The full InChI is InChI=1S/C12H16N2O6S/c15-5-7-8(16)9(17)10(18)12(20-7)21-11(14-19)6-1-3-13-4-2-6/h1-4,7-10,12,15-19H,5H2/b14-11-/t7-,8-,9+,10-,12+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4Z)-N-hydroxypyridine-4-carboximidothioate?
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4Z)-N-hydroxypyridine-4-carboximidothioate has a molecular weight of 316.34 g/mol, XLogP of -1.25, 3 rotatable bonds, 5 hydrogen bond donors, and 9 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] (4Z)-N-hydroxypyridine-4-carboximidothioate is sourced from PubChem (CID 135965880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).