5-amino-6-(2,3-dihydroxypropylsulfanyl)pyridine-2-carboxylic acid

C9H12N2O4S — CID 114409765

IUPAC5-amino-6-(2,3-dihydroxypropylsulfanyl)pyridine-2-carboxylic acid
SMILESNc1ccc(C(=O)O)nc1SCC(O)CO
InChIInChI=1S/C9H12N2O4S/c10-6-1-2-7(9(14)15)11-8(6)16-4-5(13)3-12/h1-2,5,12-13H,3-4,10H2,(H,14,15)
InChIKeyXHRJOCFEDLRAMD-UHFFFAOYSA-N
MW244.27 g/mol
LogP-0.19
Rot. Bonds5

About 5-amino-6-(2,3-dihydroxypropylsulfanyl)pyridine-2-carboxylic acid

5-amino-6-(2,3-dihydroxypropylsulfanyl)pyridine-2-carboxylic acid (PubChem CID 114409765) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 5-amino-6-(2,3-dihydroxypropylsulfanyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-amino-6-(2,3-dihydroxypropylsulfanyl)pyridine-2-carboxylic acid
PubChem CID114409765
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name5-amino-6-(2,3-dihydroxypropylsulfanyl)pyridine-2-carboxylic acid
SMILESNc1ccc(C(=O)O)nc1SCC(O)CO
InChIInChI=1S/C9H12N2O4S/c10-6-1-2-7(9(14)15)11-8(6)16-4-5(13)3-12/h1-2,5,12-13H,3-4,10H2,(H,14,15)
InChIKeyXHRJOCFEDLRAMD-UHFFFAOYSA-N
XLogP-0.19
TPSA116.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-amino-6-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol
CID 81138238
5-amino-6-[2-(dimethylamino)ethylsulfanyl]pyridine-2-carboxylic acid
CID 114409789
5-amino-6-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 114409611
6-(2,3-dihydroxypropylsulfanylmethyl)pyridine-2-carboxylic acid
CID 106903570
2-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 79681818
5-amino-6-(3,5-dichlorophenyl)sulfanylpyridine-2-carboxylic acid
CID 112736320
5-amino-6-benzylsulfanylpyridine-2-carboxamide
CID 114409310
5-amino-6-(oxetan-3-ylsulfanyl)pyridine-2-carboxylic acid
CID 114409759
5-amino-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxylic acid
CID 114409313
methyl 5-amino-6-(3-hydroxypropylsulfanyl)pyridine-2-carboxylate
CID 114409757
3-amino-4-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylbenzamide
CID 82990247
3-phthalazin-1-ylsulfanylpropane-1,2-diol
CID 79682620

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(2,3-dihydroxypropylsulfanyl)pyridine-2-carboxylic acid?
The IUPAC name of 5-amino-6-(2,3-dihydroxypropylsulfanyl)pyridine-2-carboxylic acid (CID 114409765) is 5-amino-6-(2,3-dihydroxypropylsulfanyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-amino-6-(2,3-dihydroxypropylsulfanyl)pyridine-2-carboxylic acid?
The canonical SMILES for 5-amino-6-(2,3-dihydroxypropylsulfanyl)pyridine-2-carboxylic acid is Nc1ccc(C(=O)O)nc1SCC(O)CO.
What is the InChIKey of 5-amino-6-(2,3-dihydroxypropylsulfanyl)pyridine-2-carboxylic acid?
The InChIKey is XHRJOCFEDLRAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c10-6-1-2-7(9(14)15)11-8(6)16-4-5(13)3-12/h1-2,5,12-13H,3-4,10H2,(H,14,15).
What are the key properties of 5-amino-6-(2,3-dihydroxypropylsulfanyl)pyridine-2-carboxylic acid?
5-amino-6-(2,3-dihydroxypropylsulfanyl)pyridine-2-carboxylic acid has a molecular weight of 244.27 g/mol, XLogP of -0.19, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(2,3-dihydroxypropylsulfanyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 114409765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).