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

C14H21N2O6S+ — CID 67233646

IUPAC[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxypyridin-1-ium-1-yl]methyl N,N-dimethylcarbamate
SMILESCN(C)C(=O)OC[n+]1cccc(O[C@H]2SC[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C14H21N2O6S/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/q+1/t10-,11+,12-,13+/m1/s1
InChIKeyBPBHWOXYIFNCFJ-XQHKEYJVSA-N
MW345.40 g/mol
LogP-0.84
Rot. Bonds4

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

[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxypyridin-1-ium-1-yl]methyl N,N-dimethylcarbamate (PubChem CID 67233646) has the molecular formula C14H21N2O6S+ and a molecular weight of 345.40 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.

Molecular Properties

Compound Name[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxypyridin-1-ium-1-yl]methyl N,N-dimethylcarbamate
PubChem CID67233646
Molecular FormulaC14H21N2O6S+
Molecular Weight345.40 g/mol
Exact Mass345.11
IUPAC Name[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxypyridin-1-ium-1-yl]methyl N,N-dimethylcarbamate
SMILESCN(C)C(=O)OC[n+]1cccc(O[C@H]2SC[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C14H21N2O6S/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/q+1/t10-,11+,12-,13+/m1/s1
InChIKeyBPBHWOXYIFNCFJ-XQHKEYJVSA-N
XLogP-0.84
TPSA103.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxypyridin-1-ium-1-yl]methyl N,N-dimethylcarbamate chloride
CID 69220786
[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
(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
(2R,3R,4S,5S)-2-[(2-chloro-3-pyridinyl)oxy]thiane-3,4,5-triol
CID 87318175
(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?
The IUPAC name of [3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxypyridin-1-ium-1-yl]methyl N,N-dimethylcarbamate (CID 67233646) is [3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxypyridin-1-ium-1-yl]methyl N,N-dimethylcarbamate.
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?
The canonical SMILES for [3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxypyridin-1-ium-1-yl]methyl N,N-dimethylcarbamate is CN(C)C(=O)OC[n+]1cccc(O[C@H]2SC[C@@H](O)[C@H](O)[C@H]2O)c1.
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?
The InChIKey is BPBHWOXYIFNCFJ-XQHKEYJVSA-N. The full InChI is InChI=1S/C14H21N2O6S/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/q+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?
[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxypyridin-1-ium-1-yl]methyl N,N-dimethylcarbamate has a molecular weight of 345.40 g/mol, XLogP of -0.84, 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 is sourced from PubChem (CID 67233646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).