Metabolomics Structure Database

 
MW REGNO: 53678
Common Name:2'-O-methylcytidine
Systematic Name:2'-O-methylcytidine
RefMet Name:2'-O-Methylcytidine
Synonyms:O(2')-Methylcytidine; O(2')-methylcytidine [PubChem Synonyms]
Exact Mass:
257.1012 (neutral)    Calculate m/z:
Formula:C10H15N3O5
InChIKey:RFCQJGFZUQFYRF-ZOQUXTDFSA-N
ClassyFire superclass:Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:Pyrimidine nucleosides [C0000480]
ClassyFire subclass:Pyrimidine nucleosides [C0000480]
ClassyFire direct parent:Aromatic heteromonocyclic compounds
Massbank MS spectra:View MS spectra
SMILES:CO[C@@H]1[C@H](O[C@@H](CO)[C@@H]1O)N1C=CC(N)=NC1=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:150971
CHEBI ID:19228
HMDB ID:HMDB0242132

Calculated physicochemical properties (?):

Heavy Atoms: 18  
Rings: 2  
Aromatic Rings: 1  
Rotatable Bonds: 3  
van der Waals Molecular volume: 214.97 Å3 molecule-1  
Toplogical Polar Sufrace Area: 121.90 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 7  
logP: 0.13  
Molar Refractivity: 62.84  
Fraction sp3 Carbons: 0.60  
sp3 Carbons: 6  

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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