5-amino-6-(oxetan-3-ylsulfanyl)pyridine-3-carboxylic acid

C9H10N2O3S — CID 81445836

IUPAC5-amino-6-(oxetan-3-ylsulfanyl)pyridine-3-carboxylic acid
SMILESNc1cc(C(=O)O)cnc1SC1COC1
InChIInChI=1S/C9H10N2O3S/c10-7-1-5(9(12)13)2-11-8(7)15-6-3-14-4-6/h1-2,6H,3-4,10H2,(H,12,13)
InChIKeyAFAGQWVQUUTROP-UHFFFAOYSA-N
MW226.26 g/mol
LogP0.85
Rot. Bonds3

About 5-amino-6-(oxetan-3-ylsulfanyl)pyridine-3-carboxylic acid

5-amino-6-(oxetan-3-ylsulfanyl)pyridine-3-carboxylic acid (PubChem CID 81445836) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is 5-amino-6-(oxetan-3-ylsulfanyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-6-(oxetan-3-ylsulfanyl)pyridine-3-carboxylic acid
PubChem CID81445836
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC Name5-amino-6-(oxetan-3-ylsulfanyl)pyridine-3-carboxylic acid
SMILESNc1cc(C(=O)O)cnc1SC1COC1
InChIInChI=1S/C9H10N2O3S/c10-7-1-5(9(12)13)2-11-8(7)15-6-3-14-4-6/h1-2,6H,3-4,10H2,(H,12,13)
InChIKeyAFAGQWVQUUTROP-UHFFFAOYSA-N
XLogP0.85
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(oxetan-3-ylsulfanyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-amino-6-(oxetan-3-ylsulfanyl)pyridine-3-carboxylic acid (CID 81445836) is 5-amino-6-(oxetan-3-ylsulfanyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-amino-6-(oxetan-3-ylsulfanyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-amino-6-(oxetan-3-ylsulfanyl)pyridine-3-carboxylic acid is Nc1cc(C(=O)O)cnc1SC1COC1.
What is the InChIKey of 5-amino-6-(oxetan-3-ylsulfanyl)pyridine-3-carboxylic acid?
The InChIKey is AFAGQWVQUUTROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S/c10-7-1-5(9(12)13)2-11-8(7)15-6-3-14-4-6/h1-2,6H,3-4,10H2,(H,12,13).
What are the key properties of 5-amino-6-(oxetan-3-ylsulfanyl)pyridine-3-carboxylic acid?
5-amino-6-(oxetan-3-ylsulfanyl)pyridine-3-carboxylic acid has a molecular weight of 226.26 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(oxetan-3-ylsulfanyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 81445836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).