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8-oxo-dGMP

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Data Packages
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Identification

Generic Name
8-oxo-dGMP
DrugBank Accession Number
DB02023
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 363.2206
Monoisotopic: 363.057998961
Chemical Formula
C10H14N5O8P
Synonyms
  • 2'-deoxy-7,8-dihydro-8-oxo-5'-guanylic acid
  • 2'-deoxy-7,8-dihydro-8-oxoguanosine 5'-monophosphate
  • 8-hydroxydeoxyguanosine 5'-monophosphate
  • 8-OH-Dgmp
  • 8-oxo-2'-deoxyguanosine-5'-monophosphate
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U8-oxo-dGTP diphosphataseNot AvailableEscherichia coli (strain K12)
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound 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
6-oxopurines / Hypoxanthines / Pyrimidones / Aminopyrimidines and derivatives / Monoalkyl phosphates / N-substituted imidazoles / Vinylogous amides / Tetrahydrofurans / Heteroaromatic compounds / Ureas
show 7 more
Substituents
6-oxopurine / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative
show 25 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
purine 2'-deoxyribonucleoside 5'-monophosphate (CHEBI:63223)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
127027-50-3
InChI Key
AQIVLFLYHYFRKU-VPENINKCSA-N
InChI
InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1
IUPAC Name
{[(2R,3S,5R)-5-(6,8-dihydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid
SMILES
NC1=NC2=C(NC(=O)N2[C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C(=O)N1

References

General References
Not Available
PubChem Compound
447903
PubChem Substance
46508434
ChemSpider
394863
ChEBI
63223
PDBe Ligand
8OG
PDB Entries
178d / 183d / 1ebm / 1fyi / 1lpq / 1mq2 / 1mq3 / 1n2w / 1n3c / 1ppx …
show 237 more

Clinical Trials

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Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility6.61 mg/mLALOGPS
logP-1.8ALOGPS
logP-4.2Chemaxon
logS-1.7ALOGPS
pKa (Strongest Acidic)-5.7Chemaxon
pKa (Strongest Basic)21.85Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area202.74 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity86.02 m3·mol-1Chemaxon
Polarizability30.46 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6257
Blood Brain Barrier+0.8245
Caco-2 permeable-0.7255
P-glycoprotein substrateSubstrate0.5358
P-glycoprotein inhibitor INon-inhibitor0.8997
P-glycoprotein inhibitor IINon-inhibitor0.9953
Renal organic cation transporterNon-inhibitor0.9443
CYP450 2C9 substrateNon-substrate0.8365
CYP450 2D6 substrateNon-substrate0.8272
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateNon-inhibitor0.8383
CYP450 2C9 inhibitorNon-inhibitor0.9149
CYP450 2D6 inhibitorNon-inhibitor0.9224
CYP450 2C19 inhibitorNon-inhibitor0.9143
CYP450 3A4 inhibitorNon-inhibitor0.9293
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9873
Ames testNon AMES toxic0.7887
CarcinogenicityNon-carcinogens0.835
BiodegradationNot ready biodegradable0.9729
Rat acute toxicity2.3077 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9517
hERG inhibition (predictor II)Non-inhibitor0.8205
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03xr-0089000000-7c116cee917d2533446d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-1009000000-ee981749f28bd152fc72
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0950000000-374b65e5901106514e03
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9002000000-9b50ef2b821d6e86848f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-2940000000-25b4e5414312e0948edd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9322000000-14a38ea83e6c614583cd
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-160.82927
predicted
DeepCCS 1.0 (2019)
[M+H]+163.22482
predicted
DeepCCS 1.0 (2019)
[M+Na]+169.13734
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 8-oxo-dGTP diphosphatase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Manganese ion binding
Specific Function
Involved in the GO system responsible for removing an oxidatively damaged form of guanine (7,8-dihydro-8-oxoguanine) from DNA and the nucleotide pool. 8-oxo-dGTP is inserted opposite dA and dC resi...
Gene Name
mutT
Uniprot ID
P08337
Uniprot Name
8-oxo-dGTP diphosphatase
Molecular Weight
14926.99 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52