7,8-dihydroneopterin 2',3'-cyclic phosphate (PAMDB120462)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120462
Identification
Name: 7,8-dihydroneopterin 2',3'-cyclic phosphate
Description:An organophosphate oxoanion that is the conjugate base of 7,8-dihydro-D-neopterin 2',3'-cyclic phosphate, arising from deprotonation of the phosphate OH.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • (4R)-4-[(S)-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)(hydroxy)methyl]-2-oxo-1,3,2λ5-dioxaphospholan-2-olate
  • 7,8-dihydroneopterin 2',3'-cyclic phosphate
Chemical Formula: C9H11N5O6P
Average Molecular Weight: 316.19
Monoisotopic Molecular Weight: 317.05252
InChI Key: QXDMVWOCXHMTPE-XINAWCOVSA-M
InChI:InChI=1S/C9H12N5O6P/c10-9-13-7-5(8(16)14-9)12-3(1-11-7)6(15)4-2-19-21(17,18)20-4/h4,6,15H,1-2H2,(H,17,18)(H4,10,11,13,14,16)/p-1/t4-,6+/m1/s1
CAS number: Not Available
IUPAC Name:(4R)-4-[(S)-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)(hydroxy)methyl]-1,3,2-dioxaphospholan-2-olate 2-oxide
Traditional IUPAC Name: Not Available
SMILES:C1(NC3(N=C(N)NC(=O)C(N=C1C(O)C2(OP([O-])(=O)OC2))=3))
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
  • Aminopyrimidine
  • Pyrimidone
  • Secondary aliphatic/aromatic amine
  • Organic phosphoric acid derivative
  • Pyrimidine
  • Imidolactam
  • 1,3_dioxaphospholane
  • Heteroaromatic compound
  • Vinylogous amide
  • Ketimine
  • Lactam
  • Secondary alcohol
  • Oxacycle
  • Azacycle
  • Secondary amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Amine
  • Alcohol
  • Imine
  • Organic oxygen compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors
  • a small molecule (CPD-10812)
Physical Properties
State: Not Available
Charge:-1
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight316.19 g/molPubChem
XLogP3-AA-3.4 PubChem
Hydrogen Bond Donor Count4 PubChem
Hydrogen Bond Acceptor Count8 PubChem
Rotatable Bond Count2 PubChem
Exact Mass316.045 g/molPubChem
Monoisotopic Mass316.045 g/molPubChem
Topological Polar Surface Area171 A^2PubChem
Heavy Atom Count21 PubChem
Formal Charge-1 PubChem
Complexity634 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count2 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
GTP + Water → 7,8-dihydroneopterin 2',3'-cyclic phosphate + formate + diphosphate + Hydrogen ion
Pathways:
    Spectra
    Spectra: Not Available
    References
    References:
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    CHEBI58854
    PUBCHEM44123427