6-Hydroxymethyl-dihydropterin pyrophosphate (PAMDB001591)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB001591
Identification
Name: 6-Hydroxymethyl-dihydropterin pyrophosphate
Description:6-hydroxymethyl-dihydropterin pyrophosphate is a member of the chemical class known as Pterins and Derivatives. These are polycyclic aromatic compounds containing a pterin moeity, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one.
Structure
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🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate
  • (2-amino-4-Hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphoric acid
  • 2-Amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)-pteridine
  • 6-hydroxymethyl-dihydropterin pyrophosphate
  • 6-Hydroxymethyl-dihydropterin pyrophosphoric acid
  • AHHMeDHPDP
  • Dihydropterin-CH2OH-diphosphate
  • Dihydropterin-CH2OH-diphosphoric acid
  • Dihydropterin-CH2OH-pp
Chemical Formula: C7H8N5O8P2
Average Molecular Weight: 352.1146
Monoisotopic Molecular Weight: 351.984810281
InChI Key: FCQGJGLSOWZZON-UHFFFAOYSA-K
InChI:InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)/p-3
CAS number: Not Available
IUPAC Name:6-({[hydroxy(phosphonatooxy)phosphoryl]oxy}methyl)-2-imino-1,2,7,8-tetrahydropteridin-4-olate
Traditional IUPAC Name: 6-({[hydroxy(phosphonatooxy)phosphoryl]oxy}methyl)-2-imino-7,8-dihydro-1H-pteridin-4-olate
SMILES:OP(=O)(OCC1=NC2=C(NC1)NC(=N)N=C2[O-])OP([O-])([O-])=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one.
Kingdom Organic compounds
Super ClassOrganoheterocyclic compounds
Class Pteridines and derivatives
Sub ClassPterins and derivatives
Direct Parent Pterins and derivatives
Alternative Parents
Substituents
  • Pterin
  • Organic pyrophosphate
  • Hydroxypyrimidine
  • Secondary aliphatic/aromatic amine
  • Imidolactam
  • Alkyl phosphate
  • Pyrimidine
  • Primary aromatic amine
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organic phosphate
  • Heteroaromatic compound
  • Ketimine
  • Azacycle
  • Secondary amine
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Amine
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors
Physical Properties
State: Not Available
Charge:-2
Melting point: Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility5.96 mg/mLALOGPS
logP-1.1ALOGPS
logP-5.1ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)-13ChemAxon
pKa (Strongest Basic)15ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area214.64 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity98.72 m3·mol-1ChemAxon
Polarizability26.84 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Cytoplasm
Reactions:
6-Hydroxymethyl dihydropterin + Adenosine triphosphate > 6-Hydroxymethyl-dihydropterin pyrophosphate + Adenosine monophosphate + Hydrogen ion
p-Aminobenzoic acid + 6-Hydroxymethyl-dihydropterin pyrophosphate > 7,8-Dihydropteroic acid + Pyrophosphate
6-Hydroxymethyl-dihydropterin pyrophosphate + p-Aminobenzoic acid > Pyrophosphate + 7,8-Dihydropteroic acid
Pathways:
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0109000000-1f3ef2d80c56c29be322View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f80-1395000000-b45ccdcb2650ad3a87a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00s9-2902000000-b7225329cfc74c11ce58View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-305d5337ac5a5e4e3363View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-4109000000-40e6973cdf8f0452ce7bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-003s-9000000000-4020cd351b1c6a49b0b3View in MoNA
References
References:
  • Keseler, I. M., Collado-Vides, J., Santos-Zavaleta, A., Peralta-Gil, M., Gama-Castro, S., Muniz-Rascado, L., Bonavides-Martinez, C., Paley, S., Krummenacker, M., Altman, T., Kaipa, P., Spaulding, A., Pacheco, J., Latendresse, M., Fulcher, C., Sarker, M., Shearer, A. G., Mackie, A., Paulsen, I., Gunsalus, R. P., Karp, P. D. (2011). "EcoCyc: a comprehensive database of Escherichia coli biology." Nucleic Acids Res 39:D583-D590. Pubmed: 21097882
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
CHEBI ID57602
HMDB IDNot Available
Pubchem Compound ID25244074
Kegg IDC04807
ChemSpider ID24784870
Wikipedia IDNot Available
BioCyc IDDIHYDROPTERIN-CH2OH-PP
EcoCyc IDDIHYDROPTERIN-CH2OH-PP