(3S,6S)-2-(hydroxymethyl)-6-pyridin-2-ylsulfanyloxane-3,4,5-triol

C11H15NO5S — CID 135044366

IUPAC(3S,6S)-2-(hydroxymethyl)-6-pyridin-2-ylsulfanyloxane-3,4,5-triol
SMILESOCC1O[C@@H](Sc2ccccn2)C(O)C(O)[C@@H]1O
InChIInChI=1S/C11H15NO5S/c13-5-6-8(14)9(15)10(16)11(17-6)18-7-3-1-2-4-12-7/h1-4,6,8-11,13-16H,5H2/t6?,8-,9?,10?,11+/m1/s1
InChIKeyQDNKXPNQHJXFPF-ANNXCWHESA-N
MW273.31 g/mol
LogP-1.03
Rot. Bonds3

About (3S,6S)-2-(hydroxymethyl)-6-pyridin-2-ylsulfanyloxane-3,4,5-triol

(3S,6S)-2-(hydroxymethyl)-6-pyridin-2-ylsulfanyloxane-3,4,5-triol (PubChem CID 135044366) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is (3S,6S)-2-(hydroxymethyl)-6-pyridin-2-ylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,6S)-2-(hydroxymethyl)-6-pyridin-2-ylsulfanyloxane-3,4,5-triol
PubChem CID135044366
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name(3S,6S)-2-(hydroxymethyl)-6-pyridin-2-ylsulfanyloxane-3,4,5-triol
SMILESOCC1O[C@@H](Sc2ccccn2)C(O)C(O)[C@@H]1O
InChIInChI=1S/C11H15NO5S/c13-5-6-8(14)9(15)10(16)11(17-6)18-7-3-1-2-4-12-7/h1-4,6,8-11,13-16H,5H2/t6?,8-,9?,10?,11+/m1/s1
InChIKeyQDNKXPNQHJXFPF-ANNXCWHESA-N
XLogP-1.03
TPSA103.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-2-(hydroxymethyl)-6-pyridin-2-ylsulfanyloxane-3,4,5-triol?
The IUPAC name of (3S,6S)-2-(hydroxymethyl)-6-pyridin-2-ylsulfanyloxane-3,4,5-triol (CID 135044366) is (3S,6S)-2-(hydroxymethyl)-6-pyridin-2-ylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for (3S,6S)-2-(hydroxymethyl)-6-pyridin-2-ylsulfanyloxane-3,4,5-triol?
The canonical SMILES for (3S,6S)-2-(hydroxymethyl)-6-pyridin-2-ylsulfanyloxane-3,4,5-triol is OCC1O[C@@H](Sc2ccccn2)C(O)C(O)[C@@H]1O.
What is the InChIKey of (3S,6S)-2-(hydroxymethyl)-6-pyridin-2-ylsulfanyloxane-3,4,5-triol?
The InChIKey is QDNKXPNQHJXFPF-ANNXCWHESA-N. The full InChI is InChI=1S/C11H15NO5S/c13-5-6-8(14)9(15)10(16)11(17-6)18-7-3-1-2-4-12-7/h1-4,6,8-11,13-16H,5H2/t6?,8-,9?,10?,11+/m1/s1.
What are the key properties of (3S,6S)-2-(hydroxymethyl)-6-pyridin-2-ylsulfanyloxane-3,4,5-triol?
(3S,6S)-2-(hydroxymethyl)-6-pyridin-2-ylsulfanyloxane-3,4,5-triol has a molecular weight of 273.31 g/mol, XLogP of -1.03, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-2-(hydroxymethyl)-6-pyridin-2-ylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 135044366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).