Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43203
Common Name:	Zalcitabine
Systematic Name:	4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one
RefMet Name:	Zalcitabine
Synonyms:	[PubChem Synonyms]
Exact Mass:	211.0957 (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:	C9H13N3O3
InChIKey:	WREGKURFCTUGRC-POYBYMJQSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Pyrimidine nucleosides [C0000480]
ClassyFire subclass:	Pyrimidine 2',3'-dideoxyribonucleosides [C0002182]
ClassyFire direct parent:	Pyrimidine 2',3'-dideoxyribonucleosides [C0002182]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C1C[C@H](n2ccc(N)nc2=O)O[C@@H]1CO
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	24066
CHEBI ID:	10101
HMDB ID:	HMDB0015078
KEGG ID:	C07207
Chemspider ID:	22498
BMRB ID:	bmse000712
NP-MRD ID(NMR):	NP0002865
Plant Metabolite Hub(Pmhub):	MS000001442

Calculated physicochemical properties (?):

Heavy Atoms:	15
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	180.09 Å3 molecule-1
Toplogical Polar Sufrace Area:	92.44 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	5
logP:	0.97
Molar Refractivity:	54.25
Fraction sp3 Carbons:	0.56
sp3 Carbons:	5

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