7,8-dihydropterin-6-ylmethyl-4-(β-D-ribofuranosyl)aminobenzene 5'-phosphate (PAMDB120260)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120260
Identification
Name: 7,8-dihydropterin-6-ylmethyl-4-(β-D-ribofuranosyl)aminobenzene 5'-phosphate
Description:A C-glycosyl compound that is N-[(7,8-dihydropterin-6-yl)methyl]-4-(β-D-ribofuranosyl)aniline carrying a single monophospate substituent at position 5'.
Structure
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🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 7,8-H2pterin-6-yl-methyl-4-(β-D-ribofuranosyl)aminobenzene 5'-phosphate
Chemical Formula: C18H19N6O8P
Average Molecular Weight: 478.357
Monoisotopic Molecular Weight: 480.11584
InChI Key: LTTXSGLYPYVGRL-NGFQHRJXSA-L
InChI:InChI=1S/C18H21N6O8P/c19-18-23-16-12(17(27)24-18)22-10(6-21-16)5-20-9-3-1-8(2-4-9)15-14(26)13(25)11(32-15)7-31-33(28,29)30/h1-4,6,11,13-15,20,25-26H,5,7H2,(H2,28,29,30)(H3,19,21,23,24,27)/p-2/t11-,13-,14-,15+/m1/s1
CAS number: Not Available
IUPAC Name:(1S)-1-(4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)-1,4-anhydro-5-O-phosphono-D-ribitol
Traditional IUPAC Name: Not Available
SMILES:C(OP([O-])(=O)[O-])C4(C(O)C(O)C(C1(C=CC(=CC=1)NCC2(C=NC3(=C(N=2)C(N=C(N3)N)=O))))O4)
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.
Kingdom Organic compounds
Super ClassOrganic oxygen compounds
Class Organooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct Parent Pentose phosphates
Alternative Parents
Substituents
  • Pentose phosphate
  • Pentose-5-phosphate
  • Phenolic glycoside
  • Pterin
  • C-glycosyl compound
  • Glycosyl compound
  • Monosaccharide phosphate
  • Pteridine
  • Phenylalkylamine
  • Aniline or substituted anilines
  • Aminopyrimidine
  • Pyrimidone
  • Secondary aliphatic/aromatic amine
  • Aralkylamine
  • Alkyl phosphate
  • Benzenoid
  • Monocyclic benzene moiety
  • Pyrimidine
  • Pyrazine
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Tetrahydrofuran
  • Vinylogous amide
  • Heteroaromatic compound
  • 1,2-diol
  • Secondary alcohol
  • Organoheterocyclic compound
  • Secondary amine
  • Dialkyl ether
  • Ether
  • Azacycle
  • Oxacycle
  • Organopnictogen compound
  • Amine
  • Organic nitrogen compound
  • Organic oxide
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Alcohol
  • Primary amine
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors
  • a small molecule (CPD-10766)
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight478.358 g/molPubChem
XLogP3-AA-3.5 PubChem
Hydrogen Bond Donor Count5 PubChem
Hydrogen Bond Acceptor Count11 PubChem
Rotatable Bond Count6 PubChem
Exact Mass478.1 g/molPubChem
Monoisotopic Mass478.1 g/molPubChem
Topological Polar Surface Area227 A^2PubChem
Heavy Atom Count33 PubChem
Formal Charge-2 PubChem
Complexity778 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count4 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
4-(β-D-ribofuranosyl)aminobenzene-5'-phosphate + 6-Hydroxymethyl-dihydropterin pyrophosphate → Hydrogen ion + 7,8-dihydropterin-6-ylmethyl-4-(β-D-ribofuranosyl)aminobenzene 5'-phosphate + diphosphate
Pathways:
    Spectra
    Spectra: Not Available
    References
    References:
    • Xu H, Aurora R, Rose GD, White RH (1999)Identifying two ancient enzymes in Archaea using predicted secondary structure alignment. Nature structural biology 6, Pubmed: 10426953
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    CHEBI73084
    PUBCHEM44123453