2-amino-4-oxo-6-(erythro-1',2',3'-trihydroxyprolyl)-7,8-dihydroxypteridine triphosphate (PAMDB110728)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110728
Identification
Name: 2-amino-4-oxo-6-(erythro-1',2',3'-trihydroxyprolyl)-7,8-dihydroxypteridine triphosphate
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:Not Available
Chemical Formula: C9H14N5O15P3
Average Molecular Weight: 525.16
Monoisotopic Molecular Weight: 529.0012244653
InChI Key: LANZWJSPZAYYNO-UHFFFAOYSA-J
InChI: InChI=1S/C9H18N5O15P3/c10-9-12-6-4(7(17)13-9)11-3(8(18)14(6)19)5(16)2(15)1-27-31(23,24)29-32(25,26)28-30(20,21)22/h2-3,5,8,11,15-16,18-19H,1H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,10,12,13,17)/p-4
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:C(C(O)C(O)C2(C(O)N(C1(=C(C(NC(=N1)N)=O)N2))O))OP(=O)([O-])OP([O-])(OP(=O)([O-])[O-])=O
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
  • Secondary aliphatic/aromatic amine
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Pyrimidine
  • Alkyl phosphate
  • 1,3-aminoalcohol
  • Heteroaromatic compound
  • Vinylogous amide
  • Secondary alcohol
  • 1,2-diol
  • 1,2-aminoalcohol
  • N-organohydroxylamine
  • Azacycle
  • Secondary amine
  • Alkanolamine
  • Primary amine
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organic oxide
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Organooxygen compound
  • Alcohol
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors
  • a small molecule (2-AMINO-ETCETERA-TRIPHOSPHATE)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
3D Conformer25201080 PubChem
Molecular Weight525.152 g/molPubChem
XLogP3-AA-6.9 PubChem
Hydrogen Bond Donor Count7 PubChem
Hydrogen Bond Acceptor Count17 PubChem
Rotatable Bond Count8 PubChem
Exact Mass524.97 g/molPubChem
Monoisotopic Mass524.97 g/molPubChem
Topological Polar Surface Area335 A^2PubChem
Heavy Atom Count32 PubChem
Formal Charge-4 PubChem
Complexity936 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
    PubChem25201080