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Showing Compound Dihydroneopterin phosphate (FDB024104)

Record Information
Version1.0
Creation date2011-09-21 00:39:56 UTC
Update date2020-09-17 15:40:49 UTC
Primary IDFDB024104
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDihydroneopterin phosphate
DescriptionDihydroneopterin phosphate 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. Dihydroneopterin phosphate is involved in the folate biosynthesis pathway. Dihydroneopterin phosphate is a strong basic compound (based on its pKa). Dihydroneopterin phosphate exists in all living species, ranging from bacteria to humans. Dihydroneopterin phosphate is produced from 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine phosphateChEBI
7,8-Dihydroneopterin 3'-phosphateKegg
2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine phosphoric acidGenerator
7,8-Dihydroneopterin 3'-phosphoric acidGenerator
Dihydroneopterin phosphoric acidGenerator
2-Amino-6-[(1S,2R)-1,2-dihydroxy-3-(phosphonooxy)propyl]-7,8-dihydro-4(3H)-pteridinoneHMDB
7,8-Dihydroneopterin 3’-phosphateHMDB
Dihydroneopterin phosphateHMDB
2-amino-4-Hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine ateChEBI
2-amino-4-Hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine ic acidGenerator
Dihydroneopterin ateChEBI
Dihydroneopterin ic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility5.26 g/LALOGPS
logP-2.3ALOGPS
logP-3.6ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)1.51ChemAxon
pKa (Strongest Basic)0.18ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area199.09 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity80.53 m³·mol⁻¹ChemAxon
Polarizability28.71 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H14N5O7P
IUPAC name[(2R,3S)-3-(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropoxy]phosphonic acid
InChI IdentifierInChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/m1/s1
InChI KeyPLSQMGZYOGSOCE-XINAWCOVSA-N
Isomeric SMILESNC1=NC2=C(N=C(CN2)[C@H](O)[C@H](O)COP(O)(O)=O)C(=O)N1
Average Molecular Weight335.2105
Monoisotopic Molecular Weight335.063084339
Classification
Description 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPteridines and derivatives
Sub ClassPterins and derivatives
Direct ParentBiopterins and derivatives
Alternative Parents
Substituents
  • Biopterin
  • Aminopyrimidine
  • Pyrimidone
  • Secondary aliphatic/aromatic amine
  • Monoalkyl phosphate
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Pyrimidine
  • Alkyl phosphate
  • Heteroaromatic compound
  • Vinylogous amide
  • 1,2-diol
  • Ketimine
  • Secondary alcohol
  • Azacycle
  • Organic 1,3-dipolar compound
  • Secondary amine
  • Propargyl-type 1,3-dipolar organic compound
  • Amine
  • Hydrocarbon derivative
  • Primary amine
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Alcohol
  • Imine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDihydroneopterin phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0005-8911000000-53dc19c24dbe99c4297cSpectrum
Predicted GC-MSDihydroneopterin phosphate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03dj-9412400000-711e5bff9c050e651d6fSpectrum
Predicted GC-MSDihydroneopterin phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1149000000-5fbd207fae24db394e972015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01p9-3984000000-b1316677bed07bd7f55d2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03ka-1910000000-4900a3a0b1a8c45967d02015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-003u-6519000000-d97b00fd24549be11a572015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9200000000-17032e05ed4e9517e10d2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-767fc48b2593a3849c9a2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0049000000-34ddec995961538a2b692021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dr-0093000000-9db5d730be43369457352021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-1910000000-fbf02f9608828a708ae32021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-003r-9008000000-046b0ad106139a51dfcc2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-a3ddbffe59a79724cf9e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9100000000-3e79dacf1a5decbc02d92021-09-24View Spectrum
NMRNot Available
ChemSpider ID21865614
ChEMBL IDNot Available
KEGG Compound IDC05925
Pubchem Compound ID24771767
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB06824
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
RuvB-like 2RUVBL2Q9Y230
Pathways
NameSMPDB LinkKEGG Link
Pterine BiosynthesisSMP00005 map00790
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference