Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110731
Identification
Name: 2-amino-4-oxo-4-α-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6, 7,8-tetrahydroxypterin
Description:Not Available
Structure
Thumb
Synonyms:Not Available
Chemical Formula: C9H14N5O8
Average Molecular Weight: 320.24
Monoisotopic Molecular Weight: 321.0920624843
InChI Key: BICXQOSXIMHMIQ-UHFFFAOYSA-N
InChI: InChI=1S/C9H14N5O8/c10-8-11-5-3(6(18)12-8)14(22)9(20,7(19)13(5)21)4(17)2(16)1-15/h2,4,7,15-17,19-22H,1H2,(H2,10,12,18)/q-1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:C12(=NC(N)=NC(=O)[C-]1N(O)C(O)(C(O)C(O)CO)C(O)N(O)2)
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland.
Kingdom Organic compounds
Super ClassOrganoheterocyclic compounds
Class Pteridines and derivatives
Sub ClassPterins and derivatives
Direct Parent Biopterins and derivatives
Alternative Parents
Substituents
  • Biopterin
  • Aminopyrimidine
  • Pyrimidone
  • Pyrimidine
  • Imidolactam
  • Heteroaromatic compound
  • Vinylogous amide
  • Secondary alcohol
  • Alkanolamine
  • Polyol
  • Azacycle
  • N-organohydroxylamine
  • Organic oxide
  • Organopnictogen compound
  • Primary amine
  • Primary alcohol
  • Alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Amine
  • Organic nitrogen compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
3D Conformer25202035 PubChem
Molecular Weight320.238 g/molPubChem
XLogP3-AA-4 PubChem
Hydrogen Bond Donor Count8 PubChem
Hydrogen Bond Acceptor Count10 PubChem
Rotatable Bond Count3 PubChem
Exact Mass320.084 g/molPubChem
Monoisotopic Mass320.084 g/molPubChem
Topological Polar Surface Area218 A^2PubChem
Heavy Atom Count22 PubChem
Formal Charge-1 PubChem
Complexity552 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count4 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    PubChem25202035