Metabolomics Structure Database

 
MW REGNO: 62678
Common Name:2-hydroxy-dAMP
Systematic Name:2'-deoxy-2-oxo-3-hydroadenosine 5'-(dihydrogen phosphate)
Synonyms:2'-deoxy-2-hydroxyadenosine 5'-(dihydrogen phosphate); 2'-deoxyisoguanosine monophosphate; 2-HO-dAMP; 2-OH-dAMP [PubChem Synonyms]
Exact Mass:
347.0631 (neutral)    Calculate m/z:
Formula:C10H14N5O7P
InChIKey:GEQDRKVFKBSPSW-KVQBGUIXSA-N
ClassyFire superclass:Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:Purine nucleotides [C0001506]
ClassyFire subclass:Purine deoxyribonucleotides [C0002134]
ClassyFire direct parent:Purine 2'-deoxyribonucleoside monophosphates [C0002141]
SMILES:C1[C@@H]([C@@H](COP(=O)(O)O)O[C@H]1n1cnc2c(N)nc(=O)[nH]c12)O
Studies:-

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Calculated physicochemical properties (?):

Heavy Atoms: 23  
Rings: 3  
Aromatic Rings: 2  
Rotatable Bonds: 4  
van der Waals Molecular volume: 248.48 Å3 molecule-1  
Toplogical Polar Sufrace Area: 187.88 Å2 molecule-1  
Hydrogen Bond Donors: 5  
Hydrogen Bond Acceptors: 10  
logP: 0.40  
Molar Refractivity: 76.37  
Fraction sp3 Carbons: 0.50  
sp3 Carbons: 5  

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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