[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate chloride

C14H20ClN3O6 — CID 158614591

About [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate chloride

[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate chloride (PubChem CID 158614591) has the molecular formula C14H20ClN3O6 and a molecular weight of 361.78 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate chloride.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate chloride
• PubChem CID: 158614591
• Molecular Formula: C14H20ClN3O6
• Molecular Weight: 361.78 g/mol
• Exact Mass: 361.10
• IUPAC Name: [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate chloride
• SMILES: C[C@H](N)C(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](O)[C@@H]1O.[Cl-]
• InChI: InChI=1S/C14H19N3O6.ClH/c1-7(15)14(21)22-6-9-10(18)11(19)13(23-9)17-4-2-3-8(5-17)12(16)20;/h2-5,7,9-11,13,18-19H,6,15H2,1H3,(H-,16,20);1H/t7-,9+,10+,11+,13+;/m0./s1
• InChIKey: GNWFUCRRCILIKA-XQRCZYIMSA-N
• XLogP: -5.41
• TPSA: 148.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.78
LogP ≤ 5	-5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate chloride?

The IUPAC name of [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate chloride (CID 158614591) is [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate chloride.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate chloride?

The canonical SMILES for [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate chloride is C[C@H](N)C(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](O)[C@@H]1O.[Cl-].

What is the InChIKey of [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate chloride?

The InChIKey is GNWFUCRRCILIKA-XQRCZYIMSA-N. The full InChI is InChI=1S/C14H19N3O6.ClH/c1-7(15)14(21)22-6-9-10(18)11(19)13(23-9)17-4-2-3-8(5-17)12(16)20;/h2-5,7,9-11,13,18-19H,6,15H2,1H3,(H-,16,20);1H/t7-,9+,10+,11+,13+;/m0./s1.

What are the key properties of [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate chloride?

[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate chloride has a molecular weight of 361.78 g/mol, XLogP of -5.41, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate chloride is sourced from PubChem (CID 158614591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).