1-[(2R,3R,4R,5R)-4-[(2S)-2-aminobut-3-ynoyl]oxy-3-[(2S)-2-aminopropanoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid

C18H23N3O8 — CID 167255326

About 1-[(2R,3R,4R,5R)-4-[(2S)-2-aminobut-3-ynoyl]oxy-3-[(2S)-2-aminopropanoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid

1-[(2R,3R,4R,5R)-4-[(2S)-2-aminobut-3-ynoyl]oxy-3-[(2S)-2-aminopropanoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid (PubChem CID 167255326) has the molecular formula C18H23N3O8 and a molecular weight of 409.40 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-4-[(2S)-2-aminobut-3-ynoyl]oxy-3-[(2S)-2-aminopropanoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2R,3R,4R,5R)-4-[(2S)-2-aminobut-3-ynoyl]oxy-3-[(2S)-2-aminopropanoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid
• PubChem CID: 167255326
• Molecular Formula: C18H23N3O8
• Molecular Weight: 409.40 g/mol
• Exact Mass: 409.15
• IUPAC Name: 1-[(2R,3R,4R,5R)-4-[(2S)-2-aminobut-3-ynoyl]oxy-3-[(2S)-2-aminopropanoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid
• SMILES: C#C[C@H](N)C(=O)O[C@H]1[C@@H](OC(=O)[C@H](C)N)[C@H](N2C=CCC(C(=O)O)=C2)O[C@@H]1CO
• InChI: InChI=1S/C18H23N3O8/c1-3-11(20)18(26)28-13-12(8-22)27-15(14(13)29-17(25)9(2)19)21-6-4-5-10(7-21)16(23)24/h1,4,6-7,9,11-15,22H,5,8,19-20H2,2H3,(H,23,24)/t9-,11-,12+,13+,14+,15+/m0/s1
• InChIKey: DQABSGOTQXDNOX-FAWMDKCGSA-N
• XLogP: -1.98
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.40
LogP ≤ 5	-1.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-4-[(2S)-2-aminobut-3-ynoyl]oxy-3-[(2S)-2-aminopropanoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid?

The IUPAC name of 1-[(2R,3R,4R,5R)-4-[(2S)-2-aminobut-3-ynoyl]oxy-3-[(2S)-2-aminopropanoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid (CID 167255326) is 1-[(2R,3R,4R,5R)-4-[(2S)-2-aminobut-3-ynoyl]oxy-3-[(2S)-2-aminopropanoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid.

What is the SMILES notation for 1-[(2R,3R,4R,5R)-4-[(2S)-2-aminobut-3-ynoyl]oxy-3-[(2S)-2-aminopropanoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid?

The canonical SMILES for 1-[(2R,3R,4R,5R)-4-[(2S)-2-aminobut-3-ynoyl]oxy-3-[(2S)-2-aminopropanoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid is C#C[C@H](N)C(=O)O[C@H]1[C@@H](OC(=O)[C@H](C)N)[C@H](N2C=CCC(C(=O)O)=C2)O[C@@H]1CO.

What is the InChIKey of 1-[(2R,3R,4R,5R)-4-[(2S)-2-aminobut-3-ynoyl]oxy-3-[(2S)-2-aminopropanoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid?

The InChIKey is DQABSGOTQXDNOX-FAWMDKCGSA-N. The full InChI is InChI=1S/C18H23N3O8/c1-3-11(20)18(26)28-13-12(8-22)27-15(14(13)29-17(25)9(2)19)21-6-4-5-10(7-21)16(23)24/h1,4,6-7,9,11-15,22H,5,8,19-20H2,2H3,(H,23,24)/t9-,11-,12+,13+,14+,15+/m0/s1.

What are the key properties of 1-[(2R,3R,4R,5R)-4-[(2S)-2-aminobut-3-ynoyl]oxy-3-[(2S)-2-aminopropanoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid?

1-[(2R,3R,4R,5R)-4-[(2S)-2-aminobut-3-ynoyl]oxy-3-[(2S)-2-aminopropanoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid has a molecular weight of 409.40 g/mol, XLogP of -1.98, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4R,5R)-4-[(2S)-2-aminobut-3-ynoyl]oxy-3-[(2S)-2-aminopropanoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 167255326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).