(2S,4R)-5,5-dihydroxy-9-[1-[2-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)acetyl]azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid

C21H22BN2O9- — CID 167343943

About (2S,4R)-5,5-dihydroxy-9-[1-[2-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)acetyl]azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid

(2S,4R)-5,5-dihydroxy-9-[1-[2-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)acetyl]azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid (PubChem CID 167343943) has the molecular formula C21H22BN2O9- and a molecular weight of 457.22 g/mol. Its IUPAC name is (2S,4R)-5,5-dihydroxy-9-[1-[2-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)acetyl]azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-5,5-dihydroxy-9-[1-[2-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)acetyl]azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
• PubChem CID: 167343943
• Molecular Formula: C21H22BN2O9-
• Molecular Weight: 457.22 g/mol
• Exact Mass: 457.14
• IUPAC Name: (2S,4R)-5,5-dihydroxy-9-[1-[2-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)acetyl]azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
• SMILES: Cc1c(O)c(=O)ccn1CC(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)[C@@H]2C[C@H]32)C1
• InChI: InChI=1S/C21H22BN2O9/c1-10-19(27)15(25)4-5-23(10)9-17(26)24-7-11(8-24)32-16-3-2-12-13-6-14(13)22(30,31)33-20(12)18(16)21(28)29/h2-5,11,13-14,27,30-31H,6-9H2,1H3,(H,28,29)/q-1/t13-,14-/m1/s1
• InChIKey: IOBYTMYJGPNPHA-ZIAGYGMSSA-N
• XLogP: 0.02
• TPSA: 158.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.22
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5,5-dihydroxy-9-[1-[2-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)acetyl]azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid?

The IUPAC name of (2S,4R)-5,5-dihydroxy-9-[1-[2-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)acetyl]azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid (CID 167343943) is (2S,4R)-5,5-dihydroxy-9-[1-[2-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)acetyl]azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid.

What is the SMILES notation for (2S,4R)-5,5-dihydroxy-9-[1-[2-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)acetyl]azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid?

The canonical SMILES for (2S,4R)-5,5-dihydroxy-9-[1-[2-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)acetyl]azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid is Cc1c(O)c(=O)ccn1CC(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)[C@@H]2C[C@H]32)C1.

What is the InChIKey of (2S,4R)-5,5-dihydroxy-9-[1-[2-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)acetyl]azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid?

The InChIKey is IOBYTMYJGPNPHA-ZIAGYGMSSA-N. The full InChI is InChI=1S/C21H22BN2O9/c1-10-19(27)15(25)4-5-23(10)9-17(26)24-7-11(8-24)32-16-3-2-12-13-6-14(13)22(30,31)33-20(12)18(16)21(28)29/h2-5,11,13-14,27,30-31H,6-9H2,1H3,(H,28,29)/q-1/t13-,14-/m1/s1.

What are the key properties of (2S,4R)-5,5-dihydroxy-9-[1-[2-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)acetyl]azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid?

(2S,4R)-5,5-dihydroxy-9-[1-[2-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)acetyl]azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid has a molecular weight of 457.22 g/mol, XLogP of 0.02, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-5,5-dihydroxy-9-[1-[2-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)acetyl]azetidin-3-yl]oxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid is sourced from PubChem (CID 167343943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).