Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	41120
Common Name:	5-Acetylamino-6-formylamino-3-methyluracil
Systematic Name:	N-(6-formamido-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
RefMet Name:	5-Acetylamino-6-formylamino-3-methyluracil
Synonyms:	[PubChem Synonyms]
Exact Mass:	226.0702 (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:	C8H10N4O4
InChIKey:	RDZNZFGKEVDNPK-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	N-arylamides [C0003282]
ClassyFire direct parent:	N-acetylarylamines [C0004506]
SMILES:	CC(=O)Nc1c(NC=O)[nH]c(=O)n(C)c1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	108214
CHEBI ID:	32643
HMDB ID:	HMDB0011105
KEGG ID:	C16365
Chemspider ID:	97287
EPA CompTox DB:	DTXCID20224180
Plant Metabolite Hub(Pmhub):	MS000025099
PhytoHub ID:	PHUB002405

Calculated physicochemical properties (?):

Heavy Atoms:	16
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	189.66 Å3 molecule-1
Toplogical Polar Sufrace Area:	113.06 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	5
logP:	0.24
Molar Refractivity:	56.44
Fraction sp3 Carbons:	0.25
sp3 Carbons:	2

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

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