Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as purine 2′-deoxyribonucleoside triphosphates. These are purine nucleotides with triphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2.

Purine 2′-deoxyribonucleoside triphosphates

Organic compounds

Nucleosides, nucleotides, and analogues

Purine nucleotides

Purine deoxyribonucleotides

Calculated Property

kind Value Source
logP -0.61 ALOGPS
logS -2 ALOGPS
Water Solubility 5.59e+00 g/l ALOGPS
logP -2.8 ChemAxon
IUPAC Name ({[({[(2S,3R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid ChemAxon
Traditional IUPAC Name ({[(2S,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid ChemAxon
Molecular Weight 507.181 ChemAxon
Monoisotopic Weight 506.995745159 ChemAxon
SMILES NC1=NC2=C(N=CN2[C@H]2C[C@@H](O)[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OP(O)(O)=O)O2)C(=O)N1 ChemAxon
Molecular Formula C10H16N5O13P3 ChemAxon
InChI InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6-/m1/s1 ChemAxon
Polar Surface Area (PSA) 274.58 ChemAxon
Refractivity 95.73 ChemAxon
Polarizability 38.39 ChemAxon
Rotatable Bond Count 8 ChemAxon
H Bond Acceptor Count 13 ChemAxon
H Bond Donor Count 7 ChemAxon
pKa (strongest acidic) 0.82 ChemAxon
pKa (strongest basic) 1.61 ChemAxon
Physiological Charge -3 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

  • Nucleoside diphosphate kinase A : in Human
  • Anaerobic ribonucleoside-triphosphate reductase : in Enterobacteria phage T4