(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

C17H26ClNO8S — CID 86343834

IUPAC(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
SMILESCOc1cnccc1C1OC[C@@H](O)[C@@H]([C@H](O)C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)O1.[Cl-]
InChIInChI=1S/C17H26NO8S.ClH/c1-24-13-4-18-3-2-9(13)17-25-6-10(20)16(26-17)12(22)8-27-7-11(21)15(23)14(27)5-19;/h2-4,10-12,14-17,19-23H,5-8H2,1H3;1H/q+1;/p-1/t10-,11-,12-,14-,15+,16+,17?,27?;/m1./s1
InChIKeyGZTDINZUHJIFPY-LNBSMFPUSA-M
MW439.91 g/mol
LogP-5.06
Rot. Bonds6

About (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

(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 (PubChem CID 86343834) has the molecular formula C17H26ClNO8S and a molecular weight of 439.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID86343834
Molecular FormulaC17H26ClNO8S
Molecular Weight439.91 g/mol
Exact Mass439.11
IUPAC Name(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
SMILESCOc1cnccc1C1OC[C@@H](O)[C@@H]([C@H](O)C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)O1.[Cl-]
InChIInChI=1S/C17H26NO8S.ClH/c1-24-13-4-18-3-2-9(13)17-25-6-10(20)16(26-17)12(22)8-27-7-11(21)15(23)14(27)5-19;/h2-4,10-12,14-17,19-23H,5-8H2,1H3;1H/q+1;/p-1/t10-,11-,12-,14-,15+,16+,17?,27?;/m1./s1
InChIKeyGZTDINZUHJIFPY-LNBSMFPUSA-M
XLogP-5.06
TPSA141.73 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.91
LogP ≤ 5-5.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-methyl-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 86343836
(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
(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-(2-methylpropoxy)butyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 127051169
(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
(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
(1R)-1-[(2S,4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]ethane-1,2-diol
CID 11075553
1-[6-(3,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
CID 22271774
(1R)-1-[(4R,5R,6S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol
CID 70019594

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cnccc1C1OC[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-methoxy-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride?
The InChIKey is GZTDINZUHJIFPY-LNBSMFPUSA-M. The full InChI is InChI=1S/C17H26NO8S.ClH/c1-24-13-4-18-3-2-9(13)17-25-6-10(20)16(26-17)12(22)8-27-7-11(21)15(23)14(27)5-19;/h2-4,10-12,14-17,19-23H,5-8H2,1H3;1H/q+1;/p-1/t10-,11-,12-,14-,15+,16+,17?,27?;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 439.91 g/mol, XLogP of -5.06, 6 rotatable bonds, 5 hydrogen bond donors, and 9 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-methoxy-4-pyridinyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride is sourced from PubChem (CID 86343834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).