(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxane-3,4,5-triol

C15H21NO6S2 — CID 102163260

IUPAC(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxane-3,4,5-triol
SMILESC=CC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)SSc1ccccn1
InChIInChI=1S/C15H21NO6S2/c1-2-9(23-24-11-5-3-4-6-16-11)8-21-15-14(20)13(19)12(18)10(7-17)22-15/h2-6,9-10,12-15,17-20H,1,7-8H2/t9?,10-,12+,13+,14-,15-/m1/s1
InChIKeyYXIOOKUHUJQKRZ-MQFOKRINSA-N
MW375.47 g/mol
LogP0.19
Rot. Bonds8

About (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxane-3,4,5-triol (PubChem CID 102163260) has the molecular formula C15H21NO6S2 and a molecular weight of 375.47 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxane-3,4,5-triol
PubChem CID102163260
Molecular FormulaC15H21NO6S2
Molecular Weight375.47 g/mol
Exact Mass375.08
IUPAC Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxane-3,4,5-triol
SMILESC=CC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)SSc1ccccn1
InChIInChI=1S/C15H21NO6S2/c1-2-9(23-24-11-5-3-4-6-16-11)8-21-15-14(20)13(19)12(18)10(7-17)22-15/h2-6,9-10,12-15,17-20H,1,7-8H2/t9?,10-,12+,13+,14-,15-/m1/s1
InChIKeyYXIOOKUHUJQKRZ-MQFOKRINSA-N
XLogP0.19
TPSA112.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

6-(hydroxymethyl)-4-methoxy-5-methyl-2-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxan-3-ol;methylcyclobutane
CID 143686040
3-(pyridin-2-yldisulfanyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enamide
CID 102410804
2-(pyridin-2-yldisulfanyl)but-3-en-1-ol
CID 44604024
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-pyridin-2-ylsulfanyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102282408
(2R)-2-[(2S)-2-hydroxybut-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163678187
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4,5-triol
CID 23250805
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
(3S,4S,6S)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 159586267
(3R,6R)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 58429897
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
(2R,3S,5S)-2-[(6-ethenyl-3-pyridinyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90292027

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxane-3,4,5-triol (CID 102163260) is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxane-3,4,5-triol is C=CC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)SSc1ccccn1.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxane-3,4,5-triol?
The InChIKey is YXIOOKUHUJQKRZ-MQFOKRINSA-N. The full InChI is InChI=1S/C15H21NO6S2/c1-2-9(23-24-11-5-3-4-6-16-11)8-21-15-14(20)13(19)12(18)10(7-17)22-15/h2-6,9-10,12-15,17-20H,1,7-8H2/t9?,10-,12+,13+,14-,15-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxane-3,4,5-triol has a molecular weight of 375.47 g/mol, XLogP of 0.19, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxane-3,4,5-triol is sourced from PubChem (CID 102163260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).