2-amino-4-(5-borono-2-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C16H17BN2O8 — CID 169406245

IUPAC2-amino-4-(5-borono-2-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCC(C)Oc1ccc(B(O)O)cc1-c1c(C(=O)O)c(N)[nH]c(=O)c1C(=O)O
InChIInChI=1S/C16H17BN2O8/c1-6(2)27-9-4-3-7(17(25)26)5-8(9)10-11(15(21)22)13(18)19-14(20)12(10)16(23)24/h3-6,25-26H,1-2H3,(H,21,22)(H,23,24)(H3,18,19,20)
InChIKeyOOZCPKOUXIJFDC-UHFFFAOYSA-N
MW376.13 g/mol
LogP-0.51
Rot. Bonds6

About 2-amino-4-(5-borono-2-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-(5-borono-2-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169406245) has the molecular formula C16H17BN2O8 and a molecular weight of 376.13 g/mol. Its IUPAC name is 2-amino-4-(5-borono-2-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-(5-borono-2-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169406245
Molecular FormulaC16H17BN2O8
Molecular Weight376.13 g/mol
Exact Mass376.11
IUPAC Name2-amino-4-(5-borono-2-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCC(C)Oc1ccc(B(O)O)cc1-c1c(C(=O)O)c(N)[nH]c(=O)c1C(=O)O
InChIInChI=1S/C16H17BN2O8/c1-6(2)27-9-4-3-7(17(25)26)5-8(9)10-11(15(21)22)13(18)19-14(20)12(10)16(23)24/h3-6,25-26H,1-2H3,(H,21,22)(H,23,24)(H3,18,19,20)
InChIKeyOOZCPKOUXIJFDC-UHFFFAOYSA-N
XLogP-0.51
TPSA183.17 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.13
LogP ≤ 5-0.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-borono-2-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-(5-borono-2-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169406245) is 2-amino-4-(5-borono-2-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-(5-borono-2-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-(5-borono-2-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is CC(C)Oc1ccc(B(O)O)cc1-c1c(C(=O)O)c(N)[nH]c(=O)c1C(=O)O.
What is the InChIKey of 2-amino-4-(5-borono-2-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is OOZCPKOUXIJFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BN2O8/c1-6(2)27-9-4-3-7(17(25)26)5-8(9)10-11(15(21)22)13(18)19-14(20)12(10)16(23)24/h3-6,25-26H,1-2H3,(H,21,22)(H,23,24)(H3,18,19,20).
What are the key properties of 2-amino-4-(5-borono-2-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-(5-borono-2-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 376.13 g/mol, XLogP of -0.51, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-borono-2-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169406245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).