Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38085
Common Name:	5-Methyldeoxycytidine
Systematic Name:	4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-2-one
RefMet Name:	5-Methyldeoxycytidine
Synonyms:	[PubChem Synonyms]
Exact Mass:	241.1063 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C10H15N3O4
InChIKey:	LUCHPKXVUGJYGU-SPDVFEMOSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Pyrimidine nucleosides [C0000480]
ClassyFire subclass:	Pyrimidine 2'-deoxyribonucleosides [C0002180]
ClassyFire direct parent:	Pyrimidine 2'-deoxyribonucleosides [C0002180]
SMILES:	CC1=CN([C@@H]2CC(O)[C@H](CO)O2)C(=O)N=C1N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	13279
CHEBI ID:	27964
HMDB ID:	HMDB0002224
KEGG ID:	C03592
Chemspider ID:	12719
Plant Metabolite Hub(Pmhub):	MS000001012

Calculated physicochemical properties (?):

Heavy Atoms:	17
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	206.18 Å3 molecule-1
Toplogical Polar Sufrace Area:	112.67 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	6
logP:	0.53
Molar Refractivity:	60.89
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