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Purine Riboside-5'-Monophosphate

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Identification

Generic Name
Purine Riboside-5'-Monophosphate
DrugBank Accession Number
DB03726
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 332.2066
Monoisotopic: 332.052185302
Chemical Formula
C10H13N4O7P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
URibonuclease pancreaticNot 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 ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Purine nucleotides
Sub Class
Purine ribonucleotides
Direct Parent
Purine ribonucleoside monophosphates
Alternative Parents
Pentose phosphates / Glycosylamines / Monosaccharide phosphates / Purines and purine derivatives / Monoalkyl phosphates / Pyrimidines and pyrimidine derivatives / N-substituted imidazoles / Tetrahydrofurans / Heteroaromatic compounds / Secondary alcohols
show 7 more
Substituents
1,2-diol / Alcohol / Alkyl phosphate / Aromatic heteropolycyclic compound / Azacycle / Azole / Glycosyl compound / Heteroaromatic compound / Hydrocarbon derivative / Imidazole
show 24 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
purine ribonucleoside 5'-monophosphate (CHEBI:45262)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
MCWDCZIDTUQRHK-FDDDBJFASA-N
InChI
InChI=1S/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/t6-,7-,8-,10-/m1/s1
IUPAC Name
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid
SMILES
[H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2C=NC3=CN=CN=C23)[C@]([H])(O)[C@]1([H])O

References

General References
Not Available
KEGG Compound
C05325
PubChem Compound
444450
PubChem Substance
46506132
ChemSpider
392380
BindingDB
50004699
ChEBI
45262
ChEMBL
CHEMBL96862
ZINC
ZINC000015614364
PDBe Ligand
P5P
PDB Entries
1mv1 / 1mv2 / 1mv6 / 1rbn / 1xv0 / 2b3j / 2dd1 / 2dd2 / 2dd3 / 4g6p …
show 15 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 Solubility3.29 mg/mLALOGPS
logP-2.8ALOGPS
logP-3.8Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)0.22Chemaxon
pKa (Strongest Basic)3.06Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area160.05 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity69.05 m3·mol-1Chemaxon
Polarizability28.24 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6632
Blood Brain Barrier+0.8782
Caco-2 permeable-0.7307
P-glycoprotein substrateNon-substrate0.7068
P-glycoprotein inhibitor INon-inhibitor0.8563
P-glycoprotein inhibitor IINon-inhibitor0.9719
Renal organic cation transporterNon-inhibitor0.9352
CYP450 2C9 substrateNon-substrate0.7802
CYP450 2D6 substrateNon-substrate0.8279
CYP450 3A4 substrateNon-substrate0.5104
CYP450 1A2 substrateNon-inhibitor0.831
CYP450 2C9 inhibitorNon-inhibitor0.9283
CYP450 2D6 inhibitorNon-inhibitor0.8862
CYP450 2C19 inhibitorNon-inhibitor0.9152
CYP450 3A4 inhibitorNon-inhibitor0.9554
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9585
Ames testNon AMES toxic0.8834
CarcinogenicityNon-carcinogens0.9285
BiodegradationNot ready biodegradable0.8103
Rat acute toxicity1.6035 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9697
hERG inhibition (predictor II)Non-inhibitor0.8373
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-01ot-9613000000-67656c2b97b7a2a6fee1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0029000000-f5f04b9a8ff2a57ee847
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000t-9004000000-1b29e9e8568965c11ace
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-1930000000-c1f8f3bcc91294aa8d68
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-f53a8156649b945c2aee
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9300000000-39c2affd2f5073ac23f0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00e9-1900000000-d02ed9210ea85b0d56bc
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]-156.55684
predicted
DeepCCS 1.0 (2019)
[M+H]+158.95241
predicted
DeepCCS 1.0 (2019)
[M+Na]+164.86493
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Ribonuclease pancreatic
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Endonuclease that catalyzes the cleavage of RNA on the 3' side of pyrimidine nucleotides. Acts on single-stranded and double-stranded RNA
Specific Function
lyase activity
Gene Name
RNASE1
Uniprot ID
P07998
Uniprot Name
Ribonuclease pancreatic
Molecular Weight
17644.125 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]
  3. 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52