Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51097
Common Name:	Puromycin
Systematic Name:	3'-deoxy-N,N-dimethyl-3'-(O-methyl-L-tyrosinamido)adenosine
Synonyms:	(S)-3'-((2-Amino-3-(4-methoxyphenyl)-1-oxopropyl)amino)-3'-deoxy-N,N-dimethyladenosine; 3'-(L-alpha-Amino-p-methoxyhydrocinnamamido)-3'-deoxy-N,N-dimethyladenosine; 9-{3-deoxy-3-[(O-methyl-L-tyrosyl)amino]-beta-D-xylofuranosyl}-N,N-dimethyl-9H-purin-6-amine; Achromycin [PubChem Synonyms]
Exact Mass:	471.2230 (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:	C22H29N7O5
InChIKey:	RXWNCPJZOCPEPQ-NVWDDTSBSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Purine nucleosides [C0000479]
ClassyFire subclass:	Purine 3'-deoxyribonucleosides [C0002178]
ClassyFire direct parent:	Purine 3'-deoxyribonucleosides [C0002178]
Massbank MS spectra:	View MS spectra
SMILES:	CN(C)c1c2c(ncn1)n(cn2)[C@H]1[C@@H]([C@@H]([C@@H](CO)O1)NC(=O)[C@H](Cc1ccc(cc1)OC)N)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	439530
CHEBI ID:	17939
EPA CompTox DB:	DTXCID40197105

Calculated physicochemical properties (?):

Heavy Atoms:	34
Rings:	4
Aromatic Rings:	3
Rotatable Bonds:	8
van der Waals Molecular volume:	406.85 Å3 molecule-1
Toplogical Polar Sufrace Area:	162.95 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	10
logP:	0.64
Molar Refractivity:	125.79
Fraction sp3 Carbons:	0.45
sp3 Carbons:	10

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