2-(hydroxymethyl)-6-[3-(1-nitrosopiperidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol

C16H24N3O6+ — CID 74603526

IUPAC2-(hydroxymethyl)-6-[3-(1-nitrosopiperidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol
SMILESO=NN1CCCCC1c1ccc[n+](C2OC(CO)C(O)C(O)C2O)c1
InChIInChI=1S/C16H24N3O6/c20-9-12-13(21)14(22)15(23)16(25-12)18-6-3-4-10(8-18)11-5-1-2-7-19(11)17-24/h3-4,6,8,11-16,20-23H,1-2,5,7,9H2/q+1
InChIKeyLJUWLTWWFJFXBU-UHFFFAOYSA-N
MW354.38 g/mol
LogP-0.85
Rot. Bonds4

About 2-(hydroxymethyl)-6-[3-(1-nitrosopiperidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[3-(1-nitrosopiperidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol (PubChem CID 74603526) has the molecular formula C16H24N3O6+ and a molecular weight of 354.38 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[3-(1-nitrosopiperidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[3-(1-nitrosopiperidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol
PubChem CID74603526
Molecular FormulaC16H24N3O6+
Molecular Weight354.38 g/mol
Exact Mass354.17
IUPAC Name2-(hydroxymethyl)-6-[3-(1-nitrosopiperidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol
SMILESO=NN1CCCCC1c1ccc[n+](C2OC(CO)C(O)C(O)C2O)c1
InChIInChI=1S/C16H24N3O6/c20-9-12-13(21)14(22)15(23)16(25-12)18-6-3-4-10(8-18)11-5-1-2-7-19(11)17-24/h3-4,6,8,11-16,20-23H,1-2,5,7,9H2/q+1
InChIKeyLJUWLTWWFJFXBU-UHFFFAOYSA-N
XLogP-0.85
TPSA126.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-2-(hydroxymethyl)-6-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol
CID 71751010
(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[3-[(2R)-1-nitrosopyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylic acid
CID 125121615
(2R,5R)-2-[3-(3-aminooxiran-2-yl)pyridin-1-ium-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 174148579
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid chloride
CID 158526570
1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 147050516
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-pyridin-1-ium-1-yloxolane-3,4-diol hydroxide
CID 174476280
heptyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 170058849
(2R,4R)-3,4-dihydroxy-2-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 172642095
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[(2S)-1-methyl-5-oxopyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate
CID 91820250
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[3-[(2S)-5-oxo-1-(trideuteriomethyl)pyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate
CID 71314992
1-[(2S,3R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 68920747
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[(2S,4R)-4-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate
CID 131848356

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[3-(1-nitrosopiperidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-[3-(1-nitrosopiperidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol (CID 74603526) is 2-(hydroxymethyl)-6-[3-(1-nitrosopiperidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[3-(1-nitrosopiperidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-[3-(1-nitrosopiperidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol is O=NN1CCCCC1c1ccc[n+](C2OC(CO)C(O)C(O)C2O)c1.
What is the InChIKey of 2-(hydroxymethyl)-6-[3-(1-nitrosopiperidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol?
The InChIKey is LJUWLTWWFJFXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N3O6/c20-9-12-13(21)14(22)15(23)16(25-12)18-6-3-4-10(8-18)11-5-1-2-7-19(11)17-24/h3-4,6,8,11-16,20-23H,1-2,5,7,9H2/q+1.
What are the key properties of 2-(hydroxymethyl)-6-[3-(1-nitrosopiperidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol?
2-(hydroxymethyl)-6-[3-(1-nitrosopiperidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol has a molecular weight of 354.38 g/mol, XLogP of -0.85, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[3-(1-nitrosopiperidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 74603526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).