Formycin-5'-Monophosphate

Identification

Name
Formycin-5'-Monophosphate
Accession Number
DB03464  (EXPT01459)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 347.2212
Monoisotopic: 347.063084339
Chemical Formula
C10H14N5O7P
InChI Key
PBAHXXBYQACZMA-KSYZLYKTSA-N
InChI
InChI=1S/C10H14N5O7P/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(17)7(16)3(22-9)1-21-23(18,19)20/h2-3,7-9,16-17H,1H2,(H,14,15)(H2,11,12,13)(H2,18,19,20)/t3-,7-,8-,9+/m1/s1
IUPAC Name
{[(2R,3S,4R,5S)-5-{7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl}-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
SMILES
[H][C@]1(COP(O)(O)=O)O[C@@]([H])(C2=C3N=CN=C(N)C3=NN2)[C@]([H])(O)[C@]1([H])O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAMP nucleosidaseNot 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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
444260
PubChem Substance
46508644
ChemSpider
392245
ZINC
ZINC000013507295
PDBe Ligand
FMP
PDB Entries
1ahb / 1j1s / 1pag / 1t8s / 3rti

Clinical Trials

Clinical Trials
Not Available

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 Solubility13.3 mg/mLALOGPS
logP-2.6ALOGPS
logP-4.5ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)1.23ChemAxon
pKa (Strongest Basic)3.38ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area196.93 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity75.04 m3·mol-1ChemAxon
Polarizability29.88 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.6742
Blood Brain Barrier+0.8283
Caco-2 permeable-0.6447
P-glycoprotein substrateNon-substrate0.6347
P-glycoprotein inhibitor INon-inhibitor0.908
P-glycoprotein inhibitor IINon-inhibitor0.989
Renal organic cation transporterNon-inhibitor0.9392
CYP450 2C9 substrateNon-substrate0.8626
CYP450 2D6 substrateNon-substrate0.8239
CYP450 3A4 substrateNon-substrate0.5904
CYP450 1A2 substrateNon-inhibitor0.7732
CYP450 2C9 inhibitorNon-inhibitor0.8852
CYP450 2D6 inhibitorNon-inhibitor0.893
CYP450 2C19 inhibitorNon-inhibitor0.8543
CYP450 3A4 inhibitorNon-inhibitor0.9183
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.942
Ames testNon AMES toxic0.6653
CarcinogenicityNon-carcinogens0.9017
BiodegradationNot ready biodegradable0.9924
Rat acute toxicity2.4203 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9117
hERG inhibition (predictor II)Non-inhibitor0.884
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Pentose phosphates
Alternative Parents
C-glycosyl compounds / Monosaccharide phosphates / Pyrazolopyrimidines / Aminopyrimidines and derivatives / Monoalkyl phosphates / Imidolactams / Tetrahydrofurans / Pyrazoles / Heteroaromatic compounds / Secondary alcohols
show 8 more
Substituents
1,2-diol / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / C-glycosyl compound / Dialkyl ether
show 23 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
ribose monophosphate (CHEBI:42506)

Targets

Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Amp nucleosidase activity
Specific Function
Catalyzes the hydrolysis of the N-glycosidic bond of AMP to form adenine and ribose 5-phosphate. Involved in regulation of AMP concentrations.
Gene Name
amn
Uniprot ID
P0AE12
Uniprot Name
AMP nucleosidase
Molecular Weight
53994.355 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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52

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