Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42909
Common Name:	Valaciclovir
Systematic Name:	2-[(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate
RefMet Name:	Valaciclovir
Synonyms:	[PubChem Synonyms]
Exact Mass:	324.1546 (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:	C13H20N6O4
InChIKey:	HDOVUKNUBWVHOX-QMMMGPOBSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Alpha amino acid esters [C0000394]
SMILES:	CC(C)[C@@H](C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135398742
CHEBI ID:	35854
HMDB ID:	HMDB0014716
KEGG ID:	C07184
Chemspider ID:	54770
Plant Metabolite Hub(Pmhub):	MS000008444

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	8
van der Waals Molecular volume:	274.90 Å3 molecule-1
Toplogical Polar Sufrace Area:	151.14 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	7
logP:	0.80
Molar Refractivity:	83.82
Fraction sp3 Carbons:	0.54
sp3 Carbons:	7

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