NAV

PUROMYCIN AMINONUCLEOSIDE-5'-MONOPHOSPHATE

Identification

Generic Name
PUROMYCIN AMINONUCLEOSIDE-5'-MONOPHOSPHATE
DrugBank Accession Number
DB04602
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 374.2896
Monoisotopic: 374.110368882
Chemical Formula
C12H19N6O6P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U60S ribosomal protein L37Not AvailableHumans
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as purine 3'-deoxyribonucleoside monophosphates. These are purine nucleotides with monophosphate group linked to the ribose moiety lacking a hydroxyl group at position 3.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Purine nucleotides
Sub Class
Purine deoxyribonucleotides
Direct Parent
Purine 3'-deoxyribonucleoside monophosphates
Alternative Parents
Pentose phosphates / 6-alkylaminopurines / Glycosylamines / Monosaccharide phosphates / Dialkylarylamines / Aminopyrimidines and derivatives / Monoalkyl phosphates / Imidolactams / N-substituted imidazoles / Tetrahydrofurans
show 9 more
Substituents
1,2-aminoalcohol / 6-alkylaminopurine / 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole
show 32 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
BFPIKGKMRKBBBF-GRIPGOBMSA-N
InChI
InChI=1S/C12H19N6O6P/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(19)7(13)6(24-12)3-23-25(20,21)22/h4-7,9,12,19H,3,13H2,1-2H3,(H2,20,21,22)/t6-,7-,9-,12-/m1/s1
IUPAC Name
{[(2S,3S,4R,5R)-3-amino-5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy}phosphonic acid
SMILES
CN(C)C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](N)[C@H]1O

References

General References
Not Available
PubChem Compound
451597
PubChem Substance
46506306
ChemSpider
397798
PDBe Ligand
5AA
PDB Entries
1vq4 / 1vq5 / 1vq6 / 1vq7 / 3i55

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility2.83 mg/mLALOGPS
logP-1.4ALOGPS
logP-2.4Chemaxon
logS-2.1ALOGPS
pKa (Strongest Acidic)1.26Chemaxon
pKa (Strongest Basic)9.19Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area169.08 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity85.45 m3·mol-1Chemaxon
Polarizability34.29 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.5462
Blood Brain Barrier+0.636
Caco-2 permeable-0.7045
P-glycoprotein substrateSubstrate0.519
P-glycoprotein inhibitor INon-inhibitor0.8743
P-glycoprotein inhibitor IINon-inhibitor0.9909
Renal organic cation transporterNon-inhibitor0.9522
CYP450 2C9 substrateNon-substrate0.8324
CYP450 2D6 substrateNon-substrate0.8167
CYP450 3A4 substrateSubstrate0.5741
CYP450 1A2 substrateNon-inhibitor0.8094
CYP450 2C9 inhibitorNon-inhibitor0.916
CYP450 2D6 inhibitorNon-inhibitor0.8603
CYP450 2C19 inhibitorNon-inhibitor0.9036
CYP450 3A4 inhibitorNon-inhibitor0.9266
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.964
Ames testNon AMES toxic0.7875
CarcinogenicityNon-carcinogens0.9153
BiodegradationNot ready biodegradable0.9844
Rat acute toxicity2.2412 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9752
hERG inhibition (predictor II)Non-inhibitor0.7734
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/MSsplash10-004i-0029000000-654200af779fdad581eb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03fr-0973000000-871e3d09ed0d8a2004ad
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00fr-6009000000-8dd95dd87e6bc334b783
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-3950000000-3453b5665f3ee9b95492
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9001000000-3e3fc208a5e5069091d5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9100000000-4ddf75bc89d5b9af9ede
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]-197.8483879
predicted
DarkChem Lite v0.1.0
[M-H]-166.15129
predicted
DeepCCS 1.0 (2019)
[M+H]+197.9780879
predicted
DarkChem Lite v0.1.0
[M+H]+168.54686
predicted
DeepCCS 1.0 (2019)
[M+Na]+197.5231879
predicted
DarkChem Lite v0.1.0
[M+Na]+175.70058
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 60S ribosomal protein L37
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Structural constituent of ribosome
Specific Function
Binds to the 23S rRNA.
Gene Name
RPL37
Uniprot ID
P61927
Uniprot Name
60S ribosomal protein L37
Molecular Weight
11077.81 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 11, 2007 17:48 / Updated at June 12, 2020 16:52