(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)oxyoxane-2-carboxylic acid

C16H23N2O7+ — CID 91802206

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)oxyoxane-2-carboxylic acid
SMILESC[N+]1(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CCCC1c1cccnc1
InChIInChI=1S/C16H22N2O7/c1-18(7-3-5-10(18)9-4-2-6-17-8-9)25-16-13(21)11(19)12(20)14(24-16)15(22)23/h2,4,6,8,10-14,16,19-21H,3,5,7H2,1H3/p+1/t10?,11-,12-,13+,14-,16-,18?/m0/s1
InChIKeyIQBZLXMLDRESRS-WFKWWHKSSA-O
MW355.37 g/mol
LogP-0.81
Rot. Bonds4

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)oxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)oxyoxane-2-carboxylic acid (PubChem CID 91802206) has the molecular formula C16H23N2O7+ and a molecular weight of 355.37 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)oxyoxane-2-carboxylic acid
PubChem CID91802206
Molecular FormulaC16H23N2O7+
Molecular Weight355.37 g/mol
Exact Mass355.15
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)oxyoxane-2-carboxylic acid
SMILESC[N+]1(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CCCC1c1cccnc1
InChIInChI=1S/C16H22N2O7/c1-18(7-3-5-10(18)9-4-2-6-17-8-9)25-16-13(21)11(19)12(20)14(24-16)15(22)23/h2,4,6,8,10-14,16,19-21H,3,5,7H2,1H3/p+1/t10?,11-,12-,13+,14-,16-,18?/m0/s1
InChIKeyIQBZLXMLDRESRS-WFKWWHKSSA-O
XLogP-0.81
TPSA129.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3,4-dihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride
CID 139595054
3-(1-methoxy-1-methylpyrrolidin-1-ium-2-yl)pyridine
CID 123680391
(4R,5R,6R)-3,4,5-trihydroxy-6-(pyridine-3-carbonyloxy)oxane-2-carboxylic acid
CID 163199522
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(pyridine-3-carbonyloxy)oxane-2-carboxylic acid
CID 90470547
3-[(1S,2S)-1-methyl-1-[2-[(1S,2S)-1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl]ethyl]pyrrolidin-1-ium-2-yl]pyridine
CID 53298736
(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 26470476
(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 133124983
CID 131878561
CID 131878561
3,4,5-trihydroxy-6-[3-methoxy-4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid
CID 76577482
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylic acid
CID 92855781
sodium (3S,4R,6R)-3,4,5-trihydroxy-6-[(3S)-2-oxo-5-pyridin-3-yl-1-(trideuteriomethyl)pyrrolidin-3-yl]oxyoxane-2-carboxylate
CID 172641992
(3R,6R)-6-[[(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 139025905

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)oxyoxane-2-carboxylic acid (CID 91802206) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)oxyoxane-2-carboxylic acid is C[N+]1(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CCCC1c1cccnc1.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)oxyoxane-2-carboxylic acid?
The InChIKey is IQBZLXMLDRESRS-WFKWWHKSSA-O. The full InChI is InChI=1S/C16H22N2O7/c1-18(7-3-5-10(18)9-4-2-6-17-8-9)25-16-13(21)11(19)12(20)14(24-16)15(22)23/h2,4,6,8,10-14,16,19-21H,3,5,7H2,1H3/p+1/t10?,11-,12-,13+,14-,16-,18?/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)oxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)oxyoxane-2-carboxylic acid has a molecular weight of 355.37 g/mol, XLogP of -0.81, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)oxyoxane-2-carboxylic acid is sourced from PubChem (CID 91802206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).