2-hydroxy-dATP (PAMDB120248)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120248
Identification
Name: 2-hydroxy-dATP
Description:A 2'-deoxyribonucleoside triphosphate oxoanion that is the tetraanion of 2'-deoxy-2-hydroxyadenosine 5'-triphosphate, arising from deprotonation of the triphosphate OH groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 2'-deoxyisoguanosine triphosphate(4−)
  • 2-HO-dATP(4−)
  • 2-hydroxy-dATP
Chemical Formula: C10H12N5O13P3
Average Molecular Weight: 503.152
Monoisotopic Molecular Weight: 506.99576
InChI Key: UOACBPRDWRDEHJ-KVQBGUIXSA-J
InChI:InChI=1S/C10H16N5O13P3/c11-8-7-9(14-10(17)13-8)15(3-12-7)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)/p-4/t4-,5+,6+/m0/s1
CAS number: Not Available
IUPAC Name:2'-deoxy-2-oxo-5'-O-({[(phosphonatooxy)phosphinato]oxy}phosphinato)-3-hydroadenosine
Traditional IUPAC Name: Not Available
SMILES:C(C3(C(CC(N2(C1(=C(C(=NC(=O)N1)N)N=C2)))O3)O))OP(OP(OP(=O)([O-])[O-])([O-])=O)([O-])=O
Chemical Taxonomy
Taxonomy DescriptionThis 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.
Kingdom Organic compounds
Super ClassNucleosides, nucleotides, and analogues
Class Purine nucleotides
Sub ClassPurine deoxyribonucleotides
Direct Parent Purine 2'-deoxyribonucleoside triphosphates
Alternative Parents
Substituents
  • Purine 2'-deoxyribonucleoside triphosphate
  • 6-aminopurine
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Pyrimidine
  • Imidolactam
  • Alkyl phosphate
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Secondary alcohol
  • Azacycle
  • Oxacycle
  • Organoheterocyclic compound
  • Alcohol
  • Organic oxygen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors
  • a purine-related compound, a deoxyribonucleoside triphosphate (CPD-13851)
Physical Properties
State: Not Available
Charge:-4
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight503.149 g/molPubChem
XLogP3-AA-6.2 PubChem
Hydrogen Bond Donor Count3 PubChem
Hydrogen Bond Acceptor Count15 PubChem
Rotatable Bond Count7 PubChem
Exact Mass502.964 g/molPubChem
Monoisotopic Mass502.964 g/molPubChem
Topological Polar Surface Area284 A^2PubChem
Heavy Atom Count31 PubChem
Formal Charge-4 PubChem
Complexity978 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count3 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
dATP + hydroxyl radical → 2-hydroxy-dATP + Hydrogen ion
Pathways:
    Spectra
    Spectra: Not Available
    References
    References:
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    CHEBI77897
    PUBCHEM25202902