6-hydroxymethyl-dihydropterin diphosphate (CHEM042084)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:49:19 UTC
Update Date2016-11-09 01:22:36 UTC
Accession NumberCHEM042084
Identification
Common Name6-hydroxymethyl-dihydropterin diphosphate
ClassSmall Molecule
DescriptionTrianion of (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate arising from deprotonation of the three diphosphate OH groups.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2-Amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate trianionChEBI
(2-Amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphoric acid trianionGenerator
(2-Amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphoric acidGenerator
6-Hydroxymethyl-dihydropterin diphosphoric acidGenerator
Chemical FormulaC7H8N5O8P2
Average Molecular Mass352.115 g/mol
Monoisotopic Mass351.985 g/mol
CAS Registry NumberNot Available
IUPAC Name6-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-2-imino-1,2,7,8-tetrahydropteridin-4-olate
Traditional Name6-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-2-imino-7,8-dihydro-1H-pteridin-4-olate
SMILESOP(=O)(OCC1=NC2=C(NC1)NC(=N)N=C2[O-])OP([O-])([O-])=O
InChI IdentifierInChI=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
InChI KeyFCQGJGLSOWZZON-UHFFFAOYSA-K
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPteridines and derivatives
Sub ClassPterins and derivatives
Direct ParentPterins and derivatives
Alternative Parents
Substituents
  • Pterin
  • Organic pyrophosphate
  • Aminopyrimidine
  • Pyrimidone
  • Secondary aliphatic/aromatic amine
  • Organic phosphoric acid derivative
  • Alkyl phosphate
  • Phosphoric acid ester
  • Pyrimidine
  • Heteroaromatic compound
  • Vinylogous amide
  • Ketimine
  • Azacycle
  • Secondary amine
  • Organic oxygen compound
  • Primary amine
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Imine
  • Hydrocarbon derivative
  • Amine
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility5.96 g/LALOGPS
logP-1.1ALOGPS
logP-2.6ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)2.07ChemAxon
pKa (Strongest Basic)1.48ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area214.64 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity98.72 m³·mol⁻¹ChemAxon
Polarizability26.84 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0109000000-1f3ef2d80c56c29be322Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f80-1395000000-b45ccdcb2650ad3a87a9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00s9-2902000000-b7225329cfc74c11ce58Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-305d5337ac5a5e4e3363Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-4109000000-40e6973cdf8f0452ce7bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-003s-9000000000-4020cd351b1c6a49b0b3Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0304228
FooDB IDFDB030598
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDDIHYDROPTERIN-CH2OH-PP
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID24784870
ChEBI ID57602
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDYMDB16254
ECMDB IDECMDB23049
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10426953