Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Alpha amino acid amides

Organic compounds

Organic acids and derivatives

Carboxylic acids and derivatives

Amino acids, peptides, and analogues

Calculated Property

kind Value Source
logP -1.9 ALOGPS
logS -1.6 ALOGPS
Water Solubility 9.74e+00 g/l ALOGPS
logP -3.8 ChemAxon
IUPAC Name (2R)-2-amino-N-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-hydroxypropanamide ChemAxon
Traditional IUPAC Name (2R)-2-amino-N-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-hydroxypropanamide ChemAxon
Molecular Weight 353.3339 ChemAxon
Monoisotopic Weight 353.144766753 ChemAxon
SMILES N[C@H](CO)C(=O)N[C@H]1[C@H](CO)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2N ChemAxon
Molecular Formula C13H19N7O5 ChemAxon
InChI InChI=1S/C13H19N7O5/c14-5(1-21)12(24)19-7-6(2-22)25-13(9(7)23)20-4-18-8-10(15)16-3-17-11(8)20/h3-7,9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,7+,9-,13-/m1/s1 ChemAxon
Polar Surface Area (PSA) 194.66 ChemAxon
Refractivity 83.69 ChemAxon
Polarizability 33.61 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 10 ChemAxon
H Bond Donor Count 6 ChemAxon
pKa (strongest acidic) 12.17 ChemAxon
pKa (strongest basic) 7.85 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Threonine–tRNA ligase : in Shigella flexneri