Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	63156
Common Name:	Abacavir monophosphate
Systematic Name:	{(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methyl dihydrogen phosphate
Synonyms:	abacavir 5'-monophosphate; abacavir 5'-phosphate; abacavir phosphate [PubChem Synonyms]
Exact Mass:	366.1205 (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:	C14H19N6O4P
InChIKey:	YQBOXVWMECPEJS-SCZZXKLOSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues
ClassyFire class:	Nucleoside and nucleotide analogues
ClassyFire subclass:	Nucleoside and nucleotide analogues
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	C1=C[C@@H](C[C@@H]1COP(=O)(O)O)n1cnc2c(NC3CC3)nc(N)nc12
Studies:	-

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PubChem CID:	469588
CHEBI ID:	64112

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.