(3R)-2-hydroxy-3-[[2-(4-phosphonophenyl)-2-(pyrrolo[1,2-a]pyrimidine-3-carbonylamino)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C25H22BN4O9P — CID 174228706

About (3R)-2-hydroxy-3-[[2-(4-phosphonophenyl)-2-(pyrrolo[1,2-a]pyrimidine-3-carbonylamino)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-2-hydroxy-3-[[2-(4-phosphonophenyl)-2-(pyrrolo[1,2-a]pyrimidine-3-carbonylamino)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 174228706) has the molecular formula C25H22BN4O9P and a molecular weight of 564.26 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-[[2-(4-phosphonophenyl)-2-(pyrrolo[1,2-a]pyrimidine-3-carbonylamino)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-2-hydroxy-3-[[2-(4-phosphonophenyl)-2-(pyrrolo[1,2-a]pyrimidine-3-carbonylamino)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 174228706
• Molecular Formula: C25H22BN4O9P
• Molecular Weight: 564.26 g/mol
• Exact Mass: 564.12
• IUPAC Name: (3R)-2-hydroxy-3-[[2-(4-phosphonophenyl)-2-(pyrrolo[1,2-a]pyrimidine-3-carbonylamino)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: O=C(NC(C(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O)c1ccc(P(=O)(O)O)cc1)c1cnc2cccn2c1
• InChI: InChI=1S/C25H22BN4O9P/c31-23(16-12-27-20-5-2-10-30(20)13-16)29-21(14-6-8-17(9-7-14)40(36,37)38)24(32)28-19-11-15-3-1-4-18(25(33)34)22(15)39-26(19)35/h1-10,12-13,19,21,35H,11H2,(H,28,32)(H,29,31)(H,33,34)(H2,36,37,38)/t19-,21?/m0/s1
• InChIKey: LUGLYJWBHBWHAL-ZQRQZVKFSA-N
• XLogP: 0.45
• TPSA: 199.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.26
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	6
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-(4-phosphonophenyl)-2-(pyrrolo[1,2-a]pyrimidine-3-carbonylamino)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-2-hydroxy-3-[[2-(4-phosphonophenyl)-2-(pyrrolo[1,2-a]pyrimidine-3-carbonylamino)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 174228706) is (3R)-2-hydroxy-3-[[2-(4-phosphonophenyl)-2-(pyrrolo[1,2-a]pyrimidine-3-carbonylamino)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-2-hydroxy-3-[[2-(4-phosphonophenyl)-2-(pyrrolo[1,2-a]pyrimidine-3-carbonylamino)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-2-hydroxy-3-[[2-(4-phosphonophenyl)-2-(pyrrolo[1,2-a]pyrimidine-3-carbonylamino)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(NC(C(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O)c1ccc(P(=O)(O)O)cc1)c1cnc2cccn2c1.

What is the InChIKey of (3R)-2-hydroxy-3-[[2-(4-phosphonophenyl)-2-(pyrrolo[1,2-a]pyrimidine-3-carbonylamino)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is LUGLYJWBHBWHAL-ZQRQZVKFSA-N. The full InChI is InChI=1S/C25H22BN4O9P/c31-23(16-12-27-20-5-2-10-30(20)13-16)29-21(14-6-8-17(9-7-14)40(36,37)38)24(32)28-19-11-15-3-1-4-18(25(33)34)22(15)39-26(19)35/h1-10,12-13,19,21,35H,11H2,(H,28,32)(H,29,31)(H,33,34)(H2,36,37,38)/t19-,21?/m0/s1.

What are the key properties of (3R)-2-hydroxy-3-[[2-(4-phosphonophenyl)-2-(pyrrolo[1,2-a]pyrimidine-3-carbonylamino)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-2-hydroxy-3-[[2-(4-phosphonophenyl)-2-(pyrrolo[1,2-a]pyrimidine-3-carbonylamino)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 564.26 g/mol, XLogP of 0.45, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-hydroxy-3-[[2-(4-phosphonophenyl)-2-(pyrrolo[1,2-a]pyrimidine-3-carbonylamino)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 174228706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).