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Showing NP-Card for (2r)-1-(2,4-dihydroxy-7,8-dihydropteridin-6-yl)-2-hydroxypropan-1-one (NP0301855)

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Record Information
Version2.0
Created at2022-09-10 15:03:19 UTC
Updated at2022-09-10 15:03:20 UTC
NP-MRD IDNP0301855
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2r)-1-(2,4-dihydroxy-7,8-dihydropteridin-6-yl)-2-hydroxypropan-1-one
Description(2R)-1-(2,4-dihydroxy-7,8-dihydropteridin-6-yl)-2-hydroxypropan-1-one belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine. (2r)-1-(2,4-dihydroxy-7,8-dihydropteridin-6-yl)-2-hydroxypropan-1-one is found in Bombyx mori. Based on a literature review very few articles have been published on (2R)-1-(2,4-dihydroxy-7,8-dihydropteridin-6-yl)-2-hydroxypropan-1-one.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0301855 ((2r)-1-(2,4-dihydroxy-7,8-dihydropteridin-6-yl)-2-hydroxypropan-1-one)

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3D MOL for NP0301855 ((2r)-1-(2,4-dihydroxy-7,8-dihydropteridin-6-yl)-2-hydroxypropan-1-one)
     RDKit          3D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -2.7312    1.3053   -0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050    0.2400    0.2631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3426   -0.0615    0.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882   -0.9686    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948   -2.0624   -0.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289   -0.9453    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1224    0.1817    0.1781 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    0.3312    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898    1.5586    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990    2.6871    0.5011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    1.6455    0.2970 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9813    0.5506    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3523    0.6700    0.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4192   -0.6597   -0.0356 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638   -0.7673   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360   -2.0276   -0.1769 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192   -2.1881   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092    0.9003   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0089    2.0717   -0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731    1.8666   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597    0.6836    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6255   -0.5795   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551    2.7437    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736    1.3032   -0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -2.8873   -0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -2.9348    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604   -2.6570   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17  6  1  0
 15  8  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  1
  3 22  1  0
 10 23  1  0
 13 24  1  0
 16 25  1  0
 17 26  1  0
 17 27  1  0
M  END

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3D SDF for NP0301855 ((2r)-1-(2,4-dihydroxy-7,8-dihydropteridin-6-yl)-2-hydroxypropan-1-one)
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3D-SDF for NP0301855 ((2r)-1-(2,4-dihydroxy-7,8-dihydropteridin-6-yl)-2-hydroxypropan-1-one)
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PDB for NP0301855 ((2r)-1-(2,4-dihydroxy-7,8-dihydropteridin-6-yl)-2-hydroxypropan-1-one)
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3D PDB for NP0301855 ((2r)-1-(2,4-dihydroxy-7,8-dihydropteridin-6-yl)-2-hydroxypropan-1-one)
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SMILES for NP0301855 ((2r)-1-(2,4-dihydroxy-7,8-dihydropteridin-6-yl)-2-hydroxypropan-1-one)
C[C@@H](O)C(=O)C1=NC2=C(O)N=C(O)N=C2NC1
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INCHI for NP0301855 ((2r)-1-(2,4-dihydroxy-7,8-dihydropteridin-6-yl)-2-hydroxypropan-1-one)
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H10N4O4
Average Mass238.2030 Da
Monoisotopic Mass238.07020 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILESNot Available
InChI Identifier
Not Available
InChI KeyPINNBMAOEJRIQL-GSVOUGTGSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Bombyx moriLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form  pyrimido(4,5-b)pyrazine.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPteridines and derivatives  
Sub ClassNot Available
Direct ParentPteridines and derivatives  
Alternative Parents
Substituents
  • Pteridine
    • 

  • Hydroxypyrimidine
    • 

  • Secondary aliphatic/aromatic amine
    • 

  • Imidolactam
    • 

  • Pyrimidine
    • 

  • Acyloin
    • 

  • Heteroaromatic compound
    • 

  • Alpha-hydroxy ketone
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Ketimine
    • 

  • Azacycle
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Secondary amine
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Imine
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Alcohol
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted PropertiesNot Available
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 Compound163191181  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]