Metabolomics Structure Database

 
MW REGNO: 37646
Common Name:6,8-Dihydroxypurine
Systematic Name:6,7,8,9-tetrahydro-3H-purine-6,8-dione
RefMet Name:6,8-Dihydroxypurine
Synonyms: [PubChem Synonyms]
Exact Mass:
152.0334 (neutral)    Calculate m/z:
Formula:C5H4N4O2
InChIKey:BYUOBSUZYQAFJM-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Imidazopyrimidines [C0001797]
ClassyFire subclass:Purines and purine derivatives [C0000245]
ClassyFire direct parent:Hypoxanthines [C0000246]
SMILES:c1[nH]c2c(c(=O)n1)[nH]c(=O)[nH]2
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:135414099
CHEBI ID:165832
HMDB ID:HMDB0001182
Chemspider ID:75117
Plant Metabolite Hub(Pmhub):MS000035434

Calculated physicochemical properties (?):

Heavy Atoms: 11  
Rings: 2  
Aromatic Rings: 2  
Rotatable Bonds: 0  
van der Waals Molecular volume: 99.56 Å3 molecule-1  
Toplogical Polar Sufrace Area: 94.40 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 3  
logP: 0.27  
Molar Refractivity: 37.35  
Fraction sp3 Carbons: 0.00  
sp3 Carbons: 0  

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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