ContaminantDB: 2'-Deoxyguanosine 5'-monophosphate

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

Record Information

Version

1.0

Creation Date

2016-05-26 05:26:37 UTC

Update Date

2016-11-09 01:21:14 UTC

Accession Number

CHEM035044

Identification

Common Name

2'-Deoxyguanosine 5'-monophosphate

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2'-Deoxy-GMP	ChEBI
2'-Deoxyguanosine 5'-(dihydrogen phosphate)	ChEBI
2'-Deoxyguanosine 5'-phosphate	ChEBI
2'-Deoxyguanylic acid	ChEBI
2'-dGMP	ChEBI
Deoxy-GMP	ChEBI
Deoxyguanosine 5'-monophosphate	ChEBI
Deoxyguanosine 5'-phosphate	ChEBI
Deoxyguanosine monophosphate	ChEBI
Deoxyguanylic acid	ChEBI
dGMP	ChEBI
2'-Deoxyguanosine 5'-(dihydrogen phosphoric acid)	Generator
2'-Deoxyguanosine 5'-phosphoric acid	Generator
2'-Deoxyguanylate	Generator
Deoxyguanosine 5'-monophosphoric acid	Generator
Deoxyguanosine 5'-phosphoric acid	Generator
Deoxyguanosine monophosphoric acid	Generator
Deoxyguanylate	Generator
2'-Deoxyguanosine 5'-monophosphoric acid	Generator
2'-Deoxy-5'-GMP	HMDB
2'-Deoxy-5'-guanylate	HMDB
2'-Deoxy-5'-guanylic acid	HMDB
2'-Deoxy-guanosine 5'-(dihydrogen phosphate)	HMDB
2'-Deoxy-guanosine 5'-phosphate	HMDB
2'-Deoxy-guanosine phosphate	HMDB
2'-Deoxyguanosine-5'-phosphate	HMDB
2'-DG-5'-MP	HMDB
Deoxyguanosine-phosphate	HMDB
Guanine riboside	HMDB
2'-Deoxyguanosine 5'-phosphate, ion (1+)	HMDB
2'-Deoxyguanosine 5'-phosphate, disodium salt	HMDB

Chemical Formula

C₁₀H₁₄N₅O₇P

Average Molecular Mass

347.221 g/mol

Monoisotopic Mass

347.063 g/mol

CAS Registry Number

902-04-5

IUPAC Name

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

Traditional Name

deoxyguanylate

SMILES

NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1

InChI Identifier

InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1

InChI Key

LTFMZDNNPPEQNG-KVQBGUIXSA-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
Imidazopyrimidine
Purine
Hydroxypyrimidine
Monoalkyl phosphate
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

deoxyguanosine phosphate (CHEBI:16192 )
purine 2'-deoxyribonucleoside 5'-monophosphate (CHEBI:16192 )
guanyl deoxyribonucleotide (CHEBI:16192 )
Deoxyribonucleotides (C00362 )

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	2.7 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-2.8	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.21	ChemAxon
pKa (Strongest Basic)	2.62	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	181.52 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	73.55 m³·mol⁻¹	ChemAxon
Polarizability	29.72 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9412000000-b0aa92c3ffa6b5b0890c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-03dm-9422100000-bc551a9549f9ae975b71	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0fr2-0598000000-21b063e2aff7146d8568	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	splash10-0udi-0900000000-d2858e957ac8a4c91e79	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative	splash10-004j-9203000000-40bcf8d5e1ae6813c4f7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-004j-9203000000-40bcf8d5e1ae6813c4f7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0udi-0900000000-dab30b9a6de3477fa70e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-002b-6109000000-6e5f13e1030d907bf450	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9200000000-c3273057674f4f74157b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-002b-6009000000-303a1b69aa5c35e59b53	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9200000000-5a760c04146b7ec031d7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9300000000-d435ed7c5cdb98529682	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9100000000-41c0a9342f54a46fa4e4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-000i-2900000000-68f72700dfdbb0374a85	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000j-0905000000-26458e3261a5441d9304	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0udr-1900000000-7a7e7e8e0b0145b7230d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-1900000000-a0ce6815866f122bcce0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0901000000-415ae3ba37bc56d4a402	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1900000000-bd375d50d1fb3f236468	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-6585941fd6af257d9a96	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-000i-2900000000-303e1f2bb06730d8520d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0901000000-e4234086a26601ce5af3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-566d720734de1bad5cd6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0900000000-5d4689698c352d2a2f45	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002b-6309000000-10f0b25fe6368edd1660	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9500000000-d531006102bbcb9090d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-a08be881b0ccce87df8a	Spectrum
1D NMR	1H 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
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum