2-amino-5-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid

C9H10N2O3S — CID 130479598

IUPAC2-amino-5-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid
SMILESNc1cc(C(=O)O)c(SC2COC2)cn1
InChIInChI=1S/C9H10N2O3S/c10-8-1-6(9(12)13)7(2-11-8)15-5-3-14-4-5/h1-2,5H,3-4H2,(H2,10,11)(H,12,13)
InChIKeyPVXNAWCAWRBCEU-UHFFFAOYSA-N
MW226.26 g/mol
LogP0.85
Rot. Bonds3

About 2-amino-5-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid

2-amino-5-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid (PubChem CID 130479598) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is 2-amino-5-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-amino-5-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid
PubChem CID130479598
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC Name2-amino-5-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid
SMILESNc1cc(C(=O)O)c(SC2COC2)cn1
InChIInChI=1S/C9H10N2O3S/c10-8-1-6(9(12)13)7(2-11-8)15-5-3-14-4-5/h1-2,5H,3-4H2,(H2,10,11)(H,12,13)
InChIKeyPVXNAWCAWRBCEU-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 2-amino-5-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-amino-5-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid (CID 130479598) is 2-amino-5-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-amino-5-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-amino-5-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid is Nc1cc(C(=O)O)c(SC2COC2)cn1.
What is the InChIKey of 2-amino-5-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid?
The InChIKey is PVXNAWCAWRBCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S/c10-8-1-6(9(12)13)7(2-11-8)15-5-3-14-4-5/h1-2,5H,3-4H2,(H2,10,11)(H,12,13).
What are the key properties of 2-amino-5-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid?
2-amino-5-(oxetan-3-ylsulfanyl)pyridine-4-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 2-amino-5-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 130479598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).