Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.

Purine ribonucleoside monophosphates

Organic compounds

Nucleosides, nucleotides, and analogues

Purine nucleotides

Purine ribonucleotides

Calculated Property

kind Value Source
logP -2.3 ALOGPS
logS -2.2 ALOGPS
Water Solubility 2.59e+00 g/l ALOGPS
logP -6.1 ChemAxon
IUPAC Name (3S)-3-amino-4-[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-4-oxobutanoic acid ChemAxon
Traditional IUPAC Name (3S)-3-amino-4-({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-4-oxobutanoic acid ChemAxon
Molecular Weight 462.3086 ChemAxon
Monoisotopic Weight 462.09002737 ChemAxon
SMILES N[C@@H](CC(O)=O)C(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2N ChemAxon
Molecular Formula C14H19N6O10P ChemAxon
InChI InChI=1S/C14H19N6O10P/c15-5(1-7(21)22)14(25)30-31(26,27)28-2-6-9(23)10(24)13(29-6)20-4-19-8-11(16)17-3-18-12(8)20/h3-6,9-10,13,23-24H,1-2,15H2,(H,21,22)(H,26,27)(H2,16,17,18)/t5-,6-,9-,10+,13+/m0/s1 ChemAxon
Polar Surface Area (PSA) 255.46 ChemAxon
Refractivity 97.11 ChemAxon
Polarizability 40.01 ChemAxon
Rotatable Bond Count 9 ChemAxon
H Bond Acceptor Count 13 ChemAxon
H Bond Donor Count 6 ChemAxon
pKa (strongest acidic) 0.77 ChemAxon
pKa (strongest basic) 7.49 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 0 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Aspartate–tRNA ligase : in Thermus thermophilus