(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(3-methyl-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride

C17H26ClNO7S — CID 86343836

IUPAC(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(3-methyl-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
SMILESCc1cnccc1C1OC[C@@H](O)[C@@H]([C@H](O)C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)O1.[Cl-]
InChIInChI=1S/C17H26NO7S.ClH/c1-9-4-18-3-2-10(9)17-24-6-11(20)16(25-17)13(22)8-26-7-12(21)15(23)14(26)5-19;/h2-4,11-17,19-23H,5-8H2,1H3;1H/q+1;/p-1/t11-,12-,13-,14-,15+,16+,17?,26?;/m1./s1
InChIKeyLHGGIMIUCWLXIX-KWHFIYATSA-M
MW423.92 g/mol
LogP-4.76
Rot. Bonds5

About (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(3-methyl-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride

(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(3-methyl-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride (PubChem CID 86343836) has the molecular formula C17H26ClNO7S and a molecular weight of 423.92 g/mol. Its IUPAC name is (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(3-methyl-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride.

Molecular Properties

Compound Name(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(3-methyl-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
PubChem CID86343836
Molecular FormulaC17H26ClNO7S
Molecular Weight423.92 g/mol
Exact Mass423.11
IUPAC Name(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(3-methyl-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
SMILESCc1cnccc1C1OC[C@@H](O)[C@@H]([C@H](O)C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)O1.[Cl-]
InChIInChI=1S/C17H26NO7S.ClH/c1-9-4-18-3-2-10(9)17-24-6-11(20)16(25-17)13(22)8-26-7-12(21)15(23)14(26)5-19;/h2-4,11-17,19-23H,5-8H2,1H3;1H/q+1;/p-1/t11-,12-,13-,14-,15+,16+,17?,26?;/m1./s1
InChIKeyLHGGIMIUCWLXIX-KWHFIYATSA-M
XLogP-4.76
TPSA132.50 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 5-4.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(3-methoxy-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 86343834
(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-[3-(trifluoromethyl)-4-pyridinyl]-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 86344003
(2R,3S,4S)-1-[(2S)-2-[(4S,5R)-2-(2-fluoro-4-pyridinyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol
CID 86343644
(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(2-nitrophenyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol
CID 86343058
(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(2-nitro-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 86343639
(1R)-1-[(2S,4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]ethane-1,2-diol
CID 11075553
(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-(2-methylpropoxy)butyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 127051169
(2S,3S,4R,5S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-2,3,4,5-tetrol
CID 159455186
[(2R,4S)-2-(2-methylphenyl)-1,3-dioxolan-4-yl]methanol
CID 94253898
[(2S,4S)-2-(2-methylphenyl)-1,3-dioxolan-4-yl]methanol
CID 94253899
(2R,3S,4S)-1-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 54580834
(2S,3R,4S,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-methoxyhexane-1,2,3,5-tetrol
CID 46945259

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(3-methyl-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
The IUPAC name of (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(3-methyl-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride (CID 86343836) is (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(3-methyl-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride.
What is the SMILES notation for (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(3-methyl-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
The canonical SMILES for (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(3-methyl-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride is Cc1cnccc1C1OC[C@@H](O)[C@@H]([C@H](O)C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)O1.[Cl-].
What is the InChIKey of (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(3-methyl-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
The InChIKey is LHGGIMIUCWLXIX-KWHFIYATSA-M. The full InChI is InChI=1S/C17H26NO7S.ClH/c1-9-4-18-3-2-10(9)17-24-6-11(20)16(25-17)13(22)8-26-7-12(21)15(23)14(26)5-19;/h2-4,11-17,19-23H,5-8H2,1H3;1H/q+1;/p-1/t11-,12-,13-,14-,15+,16+,17?,26?;/m1./s1.
What are the key properties of (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(3-methyl-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(3-methyl-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride has a molecular weight of 423.92 g/mol, XLogP of -4.76, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(3-methyl-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride is sourced from PubChem (CID 86343836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).