ContaminantDB: Deoxyadenosine monophosphate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 05:24:08 UTC

Update Date

2016-11-09 01:21:13 UTC

Accession Number

CHEM034993

Identification

Common Name

Deoxyadenosine monophosphate

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2'-dAMP	ChEBI
2'-Deoxy-5'-adenosine monophosphate	ChEBI
2'-Deoxy-AMP	ChEBI
2'-Deoxyadenosine 5'-(dihydrogen phosphate)	ChEBI
2'-Deoxyadenosine 5'-phosphate	ChEBI
2'-Deoxyadenosine monophosphate	ChEBI
2'-DEOXYADENOSINE-5'-monophosphATE	ChEBI
2'-Deoxyadenylic acid	ChEBI
dAMP	ChEBI
Deoxy-5'-adenylic acid	ChEBI
Deoxy-AMP	ChEBI
Deoxyadenosine 5'-monophosphate	ChEBI
Deoxyadenosine 5'-phosphate	ChEBI
Deoxyadenylic acid	ChEBI
2'-Deoxyadenosine 5'-monophosphate	Kegg
2'-Deoxy-5'-adenosine monophosphoric acid	Generator
2'-Deoxyadenosine 5'-(dihydrogen phosphoric acid)	Generator
2'-Deoxyadenosine 5'-phosphoric acid	Generator
2'-Deoxyadenosine monophosphoric acid	Generator
2'-DEOXYADENOSINE-5'-monophosphoric acid	Generator
2'-Deoxyadenylate	Generator
Deoxy-5'-adenylate	Generator
Deoxyadenosine 5'-monophosphoric acid	Generator
Deoxyadenosine 5'-phosphoric acid	Generator
Deoxyadenylate	Generator
2'-Deoxyadenosine 5'-monophosphoric acid	Generator
Deoxyadenosine monophosphoric acid	Generator
2'-Deoxy-5'-adenylate	HMDB
2'-Deoxy-5'-adenylic acid	HMDB
2'-Deoxy-adenosine 5'-phosphorate	HMDB
2'-Deoxy-adenosine 5'-phosphoric acid	HMDB
2'-Deoxyadenosine-5'-phosphate	HMDB
Deoxyadenosine-phosphate	HMDB
PdA	HMDB
2'-Deoxy-5'-adenosine monophosphate, ammonium salt	HMDB
2'-Deoxy-5'-adenosine monophosphate, disodium salt	HMDB
2'Deoxy-5'-AMP	HMDB
dAMP CPD	HMDB

Chemical Formula

C₁₀H₁₄N₅O₆P

Average Molecular Mass

331.222 g/mol

Monoisotopic Mass

331.068 g/mol

CAS Registry Number

653-63-4

IUPAC Name

{[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid

Traditional Name

DAMP

SMILES

NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1

InChI Identifier

InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1

InChI Key

KHWCHTKSEGGWEX-RRKCRQDMSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as purine 2'-deoxyribonucleoside monophosphates. These are purine nucleotides with monophosphate group linked to the ribose moiety lacking a hydroxyl group at position 2.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine deoxyribonucleotides

Direct Parent

Purine 2'-deoxyribonucleoside monophosphates

Alternative Parents

Substituents

Purine 2'-deoxyribonucleoside monophosphate
6-aminopurine
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Imidolactam
Alkyl phosphate
Azole
Imidazole
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Azacycle
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

purine 2'-deoxyribonucleoside 5'-monophosphate (CHEBI:17713 )
2'-deoxyadenosine 5'-phosphate (CHEBI:17713 )
Deoxyribonucleotides (C00360 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.71 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-3.8	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.23	ChemAxon
pKa (Strongest Basic)	3.94	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	165.84 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	72.56 m³·mol⁻¹	ChemAxon
Polarizability	28.98 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (6 TMS)	splash10-001i-9210000000-52089369f69d88f5ea1c	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-001i-9210000000-52089369f69d88f5ea1c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-9601000000-2ae616924ca1385b9693	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-01ow-9433000000-7d0506e58e284d44779c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0089-4096000000-d903c4b1613b2ac5f708	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-001i-9010000000-c50cec0a2ca71d42d524	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-001i-9300000000-8ebf385d33982fcaef9f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	splash10-001i-0209000000-05ded3b31c4db3d6c016	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, Positive	splash10-0019-1907000000-50567fa8c2638c9e2b6f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative	splash10-003r-9804000000-9196bd87057cc65827a3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-003r-9804000000-9196bd87057cc65827a3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-001i-0209000000-05ded3b31c4db3d6c016	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0019-1907000000-50567fa8c2638c9e2b6f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-000i-2900000000-7eab9e6d466f6f6fc5ca	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0019-1907000000-50567fa8c2638c9e2b6f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0019-4900000000-7e54c832e11165a43f06	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-000i-6900000000-2a484df957d9a58803cd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-000i-4930000000-881e3633ecf1832b39c1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0921000000-913b60e77094a1a288c9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2900000000-ee54193845dfdd45afd8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-000i-1900000000-700554bbc39a72147ed1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0059-9500000000-f0950c77946a8c1b5112	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1930000000-a75e389060d82c5d0b7f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0901000000-2d08f4128523b3afc5f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-3c531326eee979b1f9a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900000000-e832807c09bda720138b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-6309000000-3c3e22257c611faa9f07	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9500000000-2304362c6bf7c8e4aa49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-f628177d4207cc1a2c0b	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,1H] 2D NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum