Np mrd loader

Record Information
Version2.0
Created at2024-09-11 23:11:21 UTC
Updated at2024-09-11 23:11:22 UTC
NP-MRD IDNP0339713
Secondary Accession NumbersNone
Natural Product Identification
Common Name7,8-dihydroneopterin 3'-phosphate
Description7,8-Dihydroneopterin 3'-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. Based on a literature review a small amount of articles have been published on 7,8-dihydroneopterin 3'-phosphate.
Structure
Thumb
Synonyms
ValueSource
7,8-Dihydroneopterin 3'-phosphoric acidGenerator
Chemical FormulaC9H12N5O7P
Average Mass333.1980 Da
Monoisotopic Mass333.04853 Da
IUPAC Name2-amino-6-[1,2-dihydroxy-3-(phosphonatooxy)propyl]-3,4,7,8-tetrahydropteridin-4-one
Traditional Name2-amino-6-[1,2-dihydroxy-3-(phosphonatooxy)propyl]-7,8-dihydro-3H-pteridin-4-one
CAS Registry NumberNot Available
SMILES
NC1=NC2=C(N=C(CN2)C(O)C(O)COP([O-])([O-])=O)C(=O)N1
InChI Identifier
InChI=1/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)/p-2
InChI KeyPLSQMGZYOGSOCE-UHFFFAOYNA-L
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical 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.
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
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Pyrimidine
  • Alkyl phosphate
  • Imidolactam
  • Heteroaromatic compound
  • Vinylogous amide
  • Secondary alcohol
  • 1,2-diol
  • Ketimine
  • Lactam
  • Secondary amine
  • Azacycle
  • Alcohol
  • Amine
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Primary amine
  • Hydrocarbon derivative
  • Imine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-3.3ChemAxon
pKa (Strongest Acidic)1.51ChemAxon
pKa (Strongest Basic)0.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area204.75 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity78.49 m³·mol⁻¹ChemAxon
Polarizability28.22 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References