Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52776
Common Name:	2'-deoxyadenosine 3'-monophosphate
Systematic Name:	2'-deoxy-3'-adenylic acid
RefMet Name:	2'-Deoxy-3'-AMP
Synonyms:	2'-Deoxy-3'-AMP; 2'-Deoxy-3'-adenosine monophosphate [PubChem Synonyms]
Exact Mass:	331.0682 (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:	C10H14N5O6P
InChIKey:	UEUPTUCWIHOIMK-RRKCRQDMSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues
ClassyFire class:	Ribonucleoside 3'-phosphates
ClassyFire subclass:	Ribonucleoside 3'-phosphates
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	C1[C@@H]([C@@H](CO)O[C@H]1n1cnc2c(N)ncnc12)OP(=O)(O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	4
van der Waals Molecular volume:	239.69 Å3 molecule-1
Toplogical Polar Sufrace Area:	167.91 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	10
logP:	0.36
Molar Refractivity:	73.50
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
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.