1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methylpyridin-1-ium-3-carboxamide

C12H17N2O5+ — CID 16678199

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methylpyridin-1-ium-3-carboxamide
SMILESCNC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C12H16N2O5/c1-13-11(18)7-3-2-4-14(5-7)12-10(17)9(16)8(6-15)19-12/h2-5,8-10,12,15-17H,6H2,1H3/p+1/t8-,9-,10-,12-/m1/s1
InChIKeyUVJRRJBGDVUSJY-DNRKLUKYSA-O
MW269.28 g/mol
LogP-2.05
Rot. Bonds3

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methylpyridin-1-ium-3-carboxamide

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methylpyridin-1-ium-3-carboxamide (PubChem CID 16678199) has the molecular formula C12H17N2O5+ and a molecular weight of 269.28 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methylpyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methylpyridin-1-ium-3-carboxamide
PubChem CID16678199
Molecular FormulaC12H17N2O5+
Molecular Weight269.28 g/mol
Exact Mass269.11
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methylpyridin-1-ium-3-carboxamide
SMILESCNC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C12H16N2O5/c1-13-11(18)7-3-2-4-14(5-7)12-10(17)9(16)8(6-15)19-12/h2-5,8-10,12,15-17H,6H2,1H3/p+1/t8-,9-,10-,12-/m1/s1
InChIKeyUVJRRJBGDVUSJY-DNRKLUKYSA-O
XLogP-2.05
TPSA102.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 5-2.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methylpyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methylpyridin-1-ium-3-carboxamide (CID 16678199) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methylpyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methylpyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methylpyridin-1-ium-3-carboxamide is CNC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methylpyridin-1-ium-3-carboxamide?
The InChIKey is UVJRRJBGDVUSJY-DNRKLUKYSA-O. The full InChI is InChI=1S/C12H16N2O5/c1-13-11(18)7-3-2-4-14(5-7)12-10(17)9(16)8(6-15)19-12/h2-5,8-10,12,15-17H,6H2,1H3/p+1/t8-,9-,10-,12-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methylpyridin-1-ium-3-carboxamide?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methylpyridin-1-ium-3-carboxamide has a molecular weight of 269.28 g/mol, XLogP of -2.05, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methylpyridin-1-ium-3-carboxamide is sourced from PubChem (CID 16678199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).