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

C16H25N2O5+ — CID 71751010

IUPAC(3S,4S)-2-(hydroxymethyl)-6-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol
SMILESCN1CCCC1c1ccc[n+](C2OC(CO)[C@@H](O)[C@H](O)C2O)c1
InChIInChI=1S/C16H25N2O5/c1-17-6-3-5-11(17)10-4-2-7-18(8-10)16-15(22)14(21)13(20)12(9-19)23-16/h2,4,7-8,11-16,19-22H,3,5-6,9H2,1H3/q+1/t11?,12?,13-,14+,15?,16?/m1/s1
InChIKeyVGLQACXVSVKVQW-VYYNUZIKSA-N
MW325.39 g/mol
LogP-1.29
Rot. Bonds3

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

(3S,4S)-2-(hydroxymethyl)-6-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol (PubChem CID 71751010) has the molecular formula C16H25N2O5+ and a molecular weight of 325.39 g/mol. Its IUPAC name is (3S,4S)-2-(hydroxymethyl)-6-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,4S)-2-(hydroxymethyl)-6-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol
PubChem CID71751010
Molecular FormulaC16H25N2O5+
Molecular Weight325.39 g/mol
Exact Mass325.18
IUPAC Name(3S,4S)-2-(hydroxymethyl)-6-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol
SMILESCN1CCCC1c1ccc[n+](C2OC(CO)[C@@H](O)[C@H](O)C2O)c1
InChIInChI=1S/C16H25N2O5/c1-17-6-3-5-11(17)10-4-2-7-18(8-10)16-15(22)14(21)13(20)12(9-19)23-16/h2,4,7-8,11-16,19-22H,3,5-6,9H2,1H3/q+1/t11?,12?,13-,14+,15?,16?/m1/s1
InChIKeyVGLQACXVSVKVQW-VYYNUZIKSA-N
XLogP-1.29
TPSA97.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 5-1.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-(hydroxymethyl)-6-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol?
The IUPAC name of (3S,4S)-2-(hydroxymethyl)-6-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol (CID 71751010) is (3S,4S)-2-(hydroxymethyl)-6-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for (3S,4S)-2-(hydroxymethyl)-6-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol?
The canonical SMILES for (3S,4S)-2-(hydroxymethyl)-6-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol is CN1CCCC1c1ccc[n+](C2OC(CO)[C@@H](O)[C@H](O)C2O)c1.
What is the InChIKey of (3S,4S)-2-(hydroxymethyl)-6-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol?
The InChIKey is VGLQACXVSVKVQW-VYYNUZIKSA-N. The full InChI is InChI=1S/C16H25N2O5/c1-17-6-3-5-11(17)10-4-2-7-18(8-10)16-15(22)14(21)13(20)12(9-19)23-16/h2,4,7-8,11-16,19-22H,3,5-6,9H2,1H3/q+1/t11?,12?,13-,14+,15?,16?/m1/s1.
What are the key properties of (3S,4S)-2-(hydroxymethyl)-6-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol?
(3S,4S)-2-(hydroxymethyl)-6-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol has a molecular weight of 325.39 g/mol, XLogP of -1.29, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-(hydroxymethyl)-6-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 71751010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).