2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylic acid

C10H14N2O4S — CID 171874465

IUPAC2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylic acid
SMILESNc1ncc(C(O)C(O)CCS)cc1C(=O)O
InChIInChI=1S/C10H14N2O4S/c11-9-6(10(15)16)3-5(4-12-9)8(14)7(13)1-2-17/h3-4,7-8,13-14,17H,1-2H2,(H2,11,12)(H,15,16)
InChIKeyNXINUOKUIMNYMR-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.08
Rot. Bonds5

About 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylic acid

2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylic acid (PubChem CID 171874465) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylic acid
PubChem CID171874465
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylic acid
SMILESNc1ncc(C(O)C(O)CCS)cc1C(=O)O
InChIInChI=1S/C10H14N2O4S/c11-9-6(10(15)16)3-5(4-12-9)8(14)7(13)1-2-17/h3-4,7-8,13-14,17H,1-2H2,(H2,11,12)(H,15,16)
InChIKeyNXINUOKUIMNYMR-UHFFFAOYSA-N
XLogP0.08
TPSA116.67 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylate
CID 171874724
2-amino-5-(3-cyano-1,2-dihydroxypropyl)pyridine-3-carboxylic acid
CID 171901339
1-(5-amino-6-methyl-3-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171873753
5-(4-amino-1,2-dihydroxybutyl)-2-chloropyridine-3-carboxylic acid
CID 171881681
5-(1,2-dihydroxy-4-sulfanylbutyl)-2-methoxybenzoic acid
CID 171874689
methyl 5-(4-acetamido-1,2-dihydroxybutyl)-2-aminopyridine-3-carboxylate
CID 171883681
methyl 2-amino-5-(4-amino-1,2-dihydroxy-4-oxobutyl)pyridine-3-carboxylate
CID 171899806
2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881708
1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
CID 171874414
2-amino-4-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820344
1-(6-amino-5-fluoro-3-pyridinyl)butane-1,2,4-triol
CID 171871936
N-[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydroxybutyl]acetamide
CID 171883044

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylic acid (CID 171874465) is 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylic acid is Nc1ncc(C(O)C(O)CCS)cc1C(=O)O.
What is the InChIKey of 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylic acid?
The InChIKey is NXINUOKUIMNYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c11-9-6(10(15)16)3-5(4-12-9)8(14)7(13)1-2-17/h3-4,7-8,13-14,17H,1-2H2,(H2,11,12)(H,15,16).
What are the key properties of 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylic acid?
2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylic acid has a molecular weight of 258.30 g/mol, XLogP of 0.08, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 171874465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).