Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68534
Common Name:	2-AminoAMP
Systematic Name:	[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
RefMet Name:	2-Amino-AMP
Synonyms:	C01655; AC1L97JZ; CTK1J0497; 5'-Adenylic acid, 2'-amino-2'-deoxy- [PubChem Synonyms]
Exact Mass:	346.0791 (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:	C10H15N6O6P
InChIKey:	WCNLOVDQFDDWLB-QYYRPYCUSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Purine nucleotides [C0001506]
ClassyFire subclass:	Purine deoxyribonucleotides [C0002134]
ClassyFire direct parent:	Purine 2'-deoxyribonucleoside monophosphates [C0002141]
SMILES:	C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)N)O)OP(=O)(O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	439541
CHEBI ID:	1012
KEGG ID:	C01655
EPA CompTox DB:	DTXCID20964034
Plant Metabolite Hub(Pmhub):	MS000017304

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	4
van der Waals Molecular volume:	250.69 Å3 molecule-1
Toplogical Polar Sufrace Area:	193.93 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	10
logP:	-0.41
Molar Refractivity:	77.38
Fraction sp3 Carbons:	0.50
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