Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	63223
Common Name:	Abacavir 5'-carboxylic acid
Systematic Name:	(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-ene-1-carboxylic acid
Synonyms:	5'-oxoabacavir; abacavir 5'-carboxylate; abacavir carboxylate; abacavir carboxylic acid [PubChem Synonyms]
Exact Mass:	300.1335 (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:	C14H16N6O2
InChIKey:	OCSMNHMMTKMVCP-APPZFPTMSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Nucleoside and nucleotide analogues [C0003737]
ClassyFire subclass:	Nucleoside and nucleotide analogues [C0003737]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	C1=C[C@@H](C[C@@H]1C(=O)O)n1cnc2c(NC3CC3)nc(N)nc12
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	56927907
CHEBI ID:	64192

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	4
Aromatic Rings:	2
Rotatable Bonds:	4
van der Waals Molecular volume:	247.26 Å3 molecule-1
Toplogical Polar Sufrace Area:	118.95 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	6
logP:	1.47
Molar Refractivity:	80.81
Fraction sp3 Carbons:	0.43
sp3 Carbons:	6

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