Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110733
Identification
Name: 4α-hydroxy-tetrahydrobiopterin
Description:Not Available
Structure
Thumb
Synonyms:
  • 4α-hydroxy-5,6,7,8-tetrahydrobiopterin
  • 4α-hydroxy-tetrahydropterin
  • 6R)-6-(L-erythro-1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4α-hydroxypterin
Chemical Formula: C9H15N5O4
Average Molecular Weight: 257.1124039959
Monoisotopic Molecular Weight: 257.1124039959
InChI Key: KJKIEFUPAPPGBC-ATDKUNPGSA-N
InChI: InChI=1S/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)/t3?,4-,5?,9+/m1/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC(O)C(O)[CH]1(CNC2(=NC(N)=NC(=O)C(O)(N1)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
  • Hydropyrimidine
  • 1,2,5,6-tetrahydropyrimidine
  • Imidolactam
  • 1,2-diol
  • Secondary alcohol
  • Alkanolamine
  • Amidine
  • Carboxylic acid amidine
  • Secondary aliphatic amine
  • Azacycle
  • Secondary amine
  • Carboximidamide
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Imine
  • Organonitrogen compound
  • Organooxygen compound
  • Alcohol
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic heteropolycyclic compound
Molecular Framework Aliphatic heteropolycyclic compounds
External Descriptors
  • tetrahydropterin (CHEBI:15374)
  • a small molecule (CPD-5881)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass257.2469ChemAxon
logP-3.5394ChemAxon
H-bond acceptors9ChemAxon
H-bond donors6ChemAxon
Rotatable bonds2ChemAxon
PSA152.5600ChemAxon
RO5 violations1ChemAxon
RO3 violations3ChemAxon
Refractivity75.0352ChemAxon
Atoms33ChemAxon
Rings2ChemAxon
Heavy atoms18ChemAxon
Hydrogen atoms15ChemAxon
Heteroatoms9ChemAxon
N/O atoms9ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers4ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers4ChemAxon
Stereo double bonds0ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds0ChemAxon
Undefined stereo double bonds 0ChemAxon
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
PseudoCycCPD-5881