(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

C15H20N3O7+ — CID 125121615

IUPAC(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
SMILESO=NN1CCC[C@@H]1c1ccc[n+]([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C15H19N3O7/c19-10-11(20)13(15(22)23)25-14(12(10)21)17-5-1-3-8(7-17)9-4-2-6-18(9)16-24/h1,3,5,7,9-14,19-21H,2,4,6H2/p+1/t9-,10+,11+,12+,13+,14-/m1/s1
InChIKeyPSNAJRIZSDTBSS-PMMQCXHCSA-O
MW354.34 g/mol
LogP-1.14
Rot. Bonds4

About (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

(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 (PubChem CID 125121615) has the molecular formula C15H20N3O7+ and a molecular weight of 354.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125121615
Molecular FormulaC15H20N3O7+
Molecular Weight354.34 g/mol
Exact Mass354.13
IUPAC Name(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
SMILESO=NN1CCC[C@@H]1c1ccc[n+]([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C15H19N3O7/c19-10-11(20)13(15(22)23)25-14(12(10)21)17-5-1-3-8(7-17)9-4-2-6-18(9)16-24/h1,3,5,7,9-14,19-21H,2,4,6H2/p+1/t9-,10+,11+,12+,13+,14-/m1/s1
InChIKeyPSNAJRIZSDTBSS-PMMQCXHCSA-O
XLogP-1.14
TPSA143.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 5-1.14
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'}

Analyze (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 with MolForge

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Related Compounds

2-(hydroxymethyl)-6-[3-(1-nitrosopiperidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol
CID 74603526
(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,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
(2R,3R,4S)-3,4-dihydroxy-2-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 71751005
(2R,3R,4S)-3,4-dihydroxy-2-[3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 57347643
(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,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
CID 140885489
CID 140885489
(2R,5R)-2-[3-(3-aminooxiran-2-yl)pyridin-1-ium-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 174148579
1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 147050516
(2R,3R)-2-benzhydryl-1-nitrosopiperidin-3-ol
CID 125491667

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=NN1CCC[C@@H]1c1ccc[n+]([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)c1.
What is the InChIKey of (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?
The InChIKey is PSNAJRIZSDTBSS-PMMQCXHCSA-O. The full InChI is InChI=1S/C15H19N3O7/c19-10-11(20)13(15(22)23)25-14(12(10)21)17-5-1-3-8(7-17)9-4-2-6-18(9)16-24/h1,3,5,7,9-14,19-21H,2,4,6H2/p+1/t9-,10+,11+,12+,13+,14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 354.34 g/mol, XLogP of -1.14, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125121615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).