Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42688
Common Name:	Penciclovir
Systematic Name:	2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-6,9-dihydro-3H-purin-6-one
RefMet Name:	Penciclovir
Synonyms:	[PubChem Synonyms]
Exact Mass:	253.1175 (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:	C10H15N5O3
InChIKey:	JNTOCHDNEULJHD-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Imidazopyrimidines [C0001797]
ClassyFire subclass:	Purines and purine derivatives [C0000245]
ClassyFire direct parent:	Hypoxanthines [C0000246]
MoNA MS spectra:	View MS spectra
SMILES:	C(Cn1cnc2c1nc(N)[nH]c2=O)C(CO)CO
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135398748
CHEBI ID:	7956
HMDB ID:	HMDB0014444
KEGG ID:	C07417
Chemspider ID:	4563
EPA CompTox DB:	DTXCID7026491
Plant Metabolite Hub(Pmhub):	MS000002756

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