(3R)-2-hydroxy-3-[[2-[(6-oxo-1H-pyridazine-5-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C22H20BN4O10P — CID 174228307

About (3R)-2-hydroxy-3-[[2-[(6-oxo-1H-pyridazine-5-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-2-hydroxy-3-[[2-[(6-oxo-1H-pyridazine-5-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 174228307) has the molecular formula C22H20BN4O10P and a molecular weight of 542.21 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-[[2-[(6-oxo-1H-pyridazine-5-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-2-hydroxy-3-[[2-[(6-oxo-1H-pyridazine-5-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 174228307
• Molecular Formula: C22H20BN4O10P
• Molecular Weight: 542.21 g/mol
• Exact Mass: 542.10
• IUPAC Name: (3R)-2-hydroxy-3-[[2-[(6-oxo-1H-pyridazine-5-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: O=C(O)c1cccc2c1OB(O)[C@@H](NC(=O)C(NC(=O)c1ccn[nH]c1=O)c1ccc(P(=O)(O)O)cc1)C2
• InChI: InChI=1S/C22H20BN4O10P/c28-19(15-8-9-24-27-20(15)29)26-17(11-4-6-13(7-5-11)38(34,35)36)21(30)25-16-10-12-2-1-3-14(22(31)32)18(12)37-23(16)33/h1-9,16-17,33H,10H2,(H,25,30)(H,26,28)(H,27,29)(H,31,32)(H2,34,35,36)/t16-,17?/m0/s1
• InChIKey: SRCKTIUTNGYYTB-BHWOMJMDSA-N
• XLogP: -1.12
• TPSA: 228.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.21
LogP ≤ 5	-1.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-2-hydroxy-3-[[2-[(6-oxo-1H-pyridazine-5-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-2-hydroxy-3-[[2-[(6-oxo-1H-pyridazine-5-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 174228307) is (3R)-2-hydroxy-3-[[2-[(6-oxo-1H-pyridazine-5-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-2-hydroxy-3-[[2-[(6-oxo-1H-pyridazine-5-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-2-hydroxy-3-[[2-[(6-oxo-1H-pyridazine-5-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(O)c1cccc2c1OB(O)[C@@H](NC(=O)C(NC(=O)c1ccn[nH]c1=O)c1ccc(P(=O)(O)O)cc1)C2.

What is the InChIKey of (3R)-2-hydroxy-3-[[2-[(6-oxo-1H-pyridazine-5-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is SRCKTIUTNGYYTB-BHWOMJMDSA-N. The full InChI is InChI=1S/C22H20BN4O10P/c28-19(15-8-9-24-27-20(15)29)26-17(11-4-6-13(7-5-11)38(34,35)36)21(30)25-16-10-12-2-1-3-14(22(31)32)18(12)37-23(16)33/h1-9,16-17,33H,10H2,(H,25,30)(H,26,28)(H,27,29)(H,31,32)(H2,34,35,36)/t16-,17?/m0/s1.

What are the key properties of (3R)-2-hydroxy-3-[[2-[(6-oxo-1H-pyridazine-5-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-2-hydroxy-3-[[2-[(6-oxo-1H-pyridazine-5-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 542.21 g/mol, XLogP of -1.12, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-hydroxy-3-[[2-[(6-oxo-1H-pyridazine-5-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 174228307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).