(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

C16H21N2O5+ — CID 172642095

About (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

(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 (PubChem CID 172642095) has the molecular formula C16H21N2O5+ and a molecular weight of 321.35 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 172642095
• Molecular Formula: C16H21N2O5+
• Molecular Weight: 321.35 g/mol
• Exact Mass: 321.14
• IUPAC Name: (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
• SMILES: CN1CCC[C@H]1c1ccc[n+]([C@@H]2OC(C(=O)O)=C[C@@H](O)C2O)c1
• InChI: InChI=1S/C16H20N2O5/c1-17-6-3-5-11(17)10-4-2-7-18(9-10)15-14(20)12(19)8-13(23-15)16(21)22/h2,4,7-9,11-12,14-15,19-20H,3,5-6H2,1H3/p+1/t11-,12+,14?,15+/m0/s1
• InChIKey: IBRSYETXOXCCLW-ATNWKSFXSA-O
• XLogP: -0.04
• TPSA: 94.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	321.35
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CN1CCC[C@H]1c1ccc[n+]([C@@H]2OC(C(=O)O)=C[C@@H](O)C2O)c1.

What is the InChIKey of (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?

The InChIKey is IBRSYETXOXCCLW-ATNWKSFXSA-O. The full InChI is InChI=1S/C16H20N2O5/c1-17-6-3-5-11(17)10-4-2-7-18(9-10)15-14(20)12(19)8-13(23-15)16(21)22/h2,4,7-9,11-12,14-15,19-20H,3,5-6H2,1H3/p+1/t11-,12+,14?,15+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 321.35 g/mol, XLogP of -0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 172642095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).