Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43080
Common Name:	Aciclovir
Systematic Name:	2-amino-9-[(2-hydroxyethoxy)methyl]-6,9-dihydro-3H-purin-6-one
RefMet Name:	Aciclovir
Synonyms:	[PubChem Synonyms]
Exact Mass:	225.0862 (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:	C8H11N5O3
InChIKey:	MKUXAQIIEYXACX-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Imidazopyrimidines [C0001797]
ClassyFire subclass:	Purines and purine derivatives [C0000245]
ClassyFire direct parent:	Hypoxanthines [C0000246]
Massbank MS spectra:	View MS spectra
SMILES:	C(COCn1cnc2c1nc(N)[nH]c2=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135398513
CHEBI ID:	2453
HMDB ID:	HMDB0014925
KEGG ID:	C06810
Chemspider ID:	1945
Plant Metabolite Hub(Pmhub):	MS000001292

Calculated physicochemical properties (?):

Heavy Atoms:	16
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	4
van der Waals Molecular volume:	171.25 Å3 molecule-1
Toplogical Polar Sufrace Area:	119.05 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	6
logP:	-0.02
Molar Refractivity:	56.62
Fraction sp3 Carbons:	0.38
sp3 Carbons:	3

Human Pathway links:

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