5-[2-(2-amino-5,6-dihydro-4H-pyrimidin-1-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

C16H20BN3O4S — CID 176816535

About 5-[2-(2-amino-5,6-dihydro-4H-pyrimidin-1-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

5-[2-(2-amino-5,6-dihydro-4H-pyrimidin-1-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (PubChem CID 176816535) has the molecular formula C16H20BN3O4S and a molecular weight of 361.23 g/mol. Its IUPAC name is 5-[2-(2-amino-5,6-dihydro-4H-pyrimidin-1-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(2-amino-5,6-dihydro-4H-pyrimidin-1-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
• PubChem CID: 176816535
• Molecular Formula: C16H20BN3O4S
• Molecular Weight: 361.23 g/mol
• Exact Mass: 361.13
• IUPAC Name: 5-[2-(2-amino-5,6-dihydro-4H-pyrimidin-1-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
• SMILES: NC1=NCCCN1CCSc1ccc2c(c1C(=O)O)OB(O)C1CC21
• InChI: InChI=1S/C16H20BN3O4S/c18-16-19-4-1-5-20(16)6-7-25-12-3-2-9-10-8-11(10)17(23)24-14(9)13(12)15(21)22/h2-3,10-11,23H,1,4-8H2,(H2,18,19)(H,21,22)
• InChIKey: VPGUVQWRUYAPNX-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 108.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.23
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-amino-5,6-dihydro-4H-pyrimidin-1-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

The IUPAC name of 5-[2-(2-amino-5,6-dihydro-4H-pyrimidin-1-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (CID 176816535) is 5-[2-(2-amino-5,6-dihydro-4H-pyrimidin-1-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.

What is the SMILES notation for 5-[2-(2-amino-5,6-dihydro-4H-pyrimidin-1-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

The canonical SMILES for 5-[2-(2-amino-5,6-dihydro-4H-pyrimidin-1-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is NC1=NCCCN1CCSc1ccc2c(c1C(=O)O)OB(O)C1CC21.

What is the InChIKey of 5-[2-(2-amino-5,6-dihydro-4H-pyrimidin-1-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

The InChIKey is VPGUVQWRUYAPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BN3O4S/c18-16-19-4-1-5-20(16)6-7-25-12-3-2-9-10-8-11(10)17(23)24-14(9)13(12)15(21)22/h2-3,10-11,23H,1,4-8H2,(H2,18,19)(H,21,22).

What are the key properties of 5-[2-(2-amino-5,6-dihydro-4H-pyrimidin-1-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

5-[2-(2-amino-5,6-dihydro-4H-pyrimidin-1-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid has a molecular weight of 361.23 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2-amino-5,6-dihydro-4H-pyrimidin-1-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is sourced from PubChem (CID 176816535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).