[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxypyridin-1-ium-1-yl]methyl N,N-dimethylcarbamate chloride

C14H21ClN2O6S — CID 69220786

IUPAC[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxypyridin-1-ium-1-yl]methyl N,N-dimethylcarbamate chloride
SMILESCN(C)C(=O)OC[n+]1cccc(O[C@H]2SC[C@@H](O)[C@H](O)[C@H]2O)c1.[Cl-]
InChIInChI=1S/C14H21N2O6S.ClH/c1-15(2)14(20)21-8-16-5-3-4-9(6-16)22-13-12(19)11(18)10(17)7-23-13;/h3-6,10-13,17-19H,7-8H2,1-2H3;1H/q+1;/p-1/t10-,11+,12-,13+;/m1./s1
InChIKeyZYOZNXRWNCIJFO-ZNPJUTMZSA-M
MW380.85 g/mol
LogP-3.83
Rot. Bonds4

About [3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxypyridin-1-ium-1-yl]methyl N,N-dimethylcarbamate chloride

[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxypyridin-1-ium-1-yl]methyl N,N-dimethylcarbamate chloride (PubChem CID 69220786) has the molecular formula C14H21ClN2O6S and a molecular weight of 380.85 g/mol. Its IUPAC name is [3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxypyridin-1-ium-1-yl]methyl N,N-dimethylcarbamate chloride.

Molecular Properties

Compound Name[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxypyridin-1-ium-1-yl]methyl N,N-dimethylcarbamate chloride
PubChem CID69220786
Molecular FormulaC14H21ClN2O6S
Molecular Weight380.85 g/mol
Exact Mass380.08
IUPAC Name[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxypyridin-1-ium-1-yl]methyl N,N-dimethylcarbamate chloride
SMILESCN(C)C(=O)OC[n+]1cccc(O[C@H]2SC[C@@H](O)[C@H](O)[C@H]2O)c1.[Cl-]
InChIInChI=1S/C14H21N2O6S.ClH/c1-15(2)14(20)21-8-16-5-3-4-9(6-16)22-13-12(19)11(18)10(17)7-23-13;/h3-6,10-13,17-19H,7-8H2,1-2H3;1H/q+1;/p-1/t10-,11+,12-,13+;/m1./s1
InChIKeyZYOZNXRWNCIJFO-ZNPJUTMZSA-M
XLogP-3.83
TPSA103.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 5-3.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxypyridin-1-ium-1-yl]methyl N,N-dimethylcarbamate chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxypyridin-1-ium-1-yl]methyl N,N-dimethylcarbamate
CID 67233646
[1-(2-hydroxyethyl)pyridin-1-ium-3-yl] N,N-dimethylcarbamate chloride
CID 3052949
(1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide
CID 11481
1-[2-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxyphenyl]ethanone
CID 15067861
1-[5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxy-2-pyridinyl]ethanone
CID 11851936
(2R,3R,4S,5S)-2-[3-[6-(dimethylamino)-3-pyridinyl]phenoxy]thiane-3,4,5-triol
CID 67397625
(1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate;dihydrogen phosphate
CID 159443026
(2R,3R,4S,5S)-2-[4-(furan-3-yl)phenoxy]thiane-3,4,5-triol
CID 67396691
(2R,3R,4S,5S)-2-[(2-chloro-3-pyridinyl)oxy]thiane-3,4,5-triol
CID 87318175
(2S,3R,4S,5S)-2-(2-methylimidazo[1,2-a]pyridin-6-yl)oxythiane-3,4,5-triol
CID 68897106
pyridin-1-ium-1-ylmethyl N,N-di(propan-2-yl)carbamate
CID 70818234
(2S,3R,4S,5S)-2-[[5-(3,4-dimethylphenyl)-3-pyridinyl]oxy]thiane-3,4,5-triol
CID 67291583

Frequently Asked Questions

What is the IUPAC name of [3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxypyridin-1-ium-1-yl]methyl N,N-dimethylcarbamate chloride?
The IUPAC name of [3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxypyridin-1-ium-1-yl]methyl N,N-dimethylcarbamate chloride (CID 69220786) is [3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxypyridin-1-ium-1-yl]methyl N,N-dimethylcarbamate chloride.
What is the SMILES notation for [3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxypyridin-1-ium-1-yl]methyl N,N-dimethylcarbamate chloride?
The canonical SMILES for [3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxypyridin-1-ium-1-yl]methyl N,N-dimethylcarbamate chloride is CN(C)C(=O)OC[n+]1cccc(O[C@H]2SC[C@@H](O)[C@H](O)[C@H]2O)c1.[Cl-].
What is the InChIKey of [3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxypyridin-1-ium-1-yl]methyl N,N-dimethylcarbamate chloride?
The InChIKey is ZYOZNXRWNCIJFO-ZNPJUTMZSA-M. The full InChI is InChI=1S/C14H21N2O6S.ClH/c1-15(2)14(20)21-8-16-5-3-4-9(6-16)22-13-12(19)11(18)10(17)7-23-13;/h3-6,10-13,17-19H,7-8H2,1-2H3;1H/q+1;/p-1/t10-,11+,12-,13+;/m1./s1.
What are the key properties of [3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxypyridin-1-ium-1-yl]methyl N,N-dimethylcarbamate chloride?
[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxypyridin-1-ium-1-yl]methyl N,N-dimethylcarbamate chloride has a molecular weight of 380.85 g/mol, XLogP of -3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxypyridin-1-ium-1-yl]methyl N,N-dimethylcarbamate chloride is sourced from PubChem (CID 69220786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).