3H-pyrazolo[4,3-d]pyrimidin-7-ol

Identification

Generic Name
3H-pyrazolo[4,3-d]pyrimidin-7-ol
DrugBank Accession Number
DB03153
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 136.1115
Monoisotopic: 136.03851077
Chemical Formula
C5H4N4O
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UHypoxanthine-guanine phosphoribosyltransferaseNot 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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 pyrazolopyrimidines. These are compounds containing a pyrazolopyrimidine skeleton, which consists of a pyrazole fused to a pyrimidine. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Pyrimidine is 6-membered ring consisting of four carbon atoms and two adjacent nitrogen atoms at the 1- and 3- ring position.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyrazolopyrimidines
Sub Class
Not Available
Direct Parent
Pyrazolopyrimidines
Alternative Parents
Hydroxypyrimidines / Pyrazoles / Heteroaromatic compounds / Azo compounds / Propargyl-type 1,3-dipolar organic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Hydrocarbon derivatives
Substituents
Aromatic heteropolycyclic compound / Azacycle / Azo compound / Heteroaromatic compound / Hydrocarbon derivative / Hydroxypyrimidine / Organic 1,3-dipolar compound / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
pyrazolopyrimidine (CHEBI:44995)
Affected organisms
Not Available

Chemical Identifiers

UNII
UNA9YT8PYM
CAS number
Not Available
InChI Key
OGCXIHWGXUQTCQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h2H,1H2,(H,6,7,10)
IUPAC Name
3H-pyrazolo[4,3-d]pyrimidin-7-ol
SMILES
OC1=NC=NC2=C1N=NC2

References

General References
Not Available
PubChem Compound
5791881
PubChem Substance
46504970
ChemSpider
16743741
ChEBI
44995
ZINC
ZINC000012503118
PDBe Ligand
PPO
PDB Entries
1d6n

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 Solubility1.55 mg/mLALOGPS
logP0ALOGPS
logP0.49Chemaxon
logS-1.9ALOGPS
pKa (Strongest Acidic)9.67Chemaxon
pKa (Strongest Basic)-0.15Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area70.73 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity35.58 m3·mol-1Chemaxon
Polarizability11.72 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9947
Blood Brain Barrier+0.9814
Caco-2 permeable+0.5
P-glycoprotein substrateNon-substrate0.6519
P-glycoprotein inhibitor INon-inhibitor0.9497
P-glycoprotein inhibitor IINon-inhibitor0.956
Renal organic cation transporterNon-inhibitor0.5939
CYP450 2C9 substrateNon-substrate0.8069
CYP450 2D6 substrateNon-substrate0.7814
CYP450 3A4 substrateSubstrate0.5293
CYP450 1A2 substrateInhibitor0.7952
CYP450 2C9 inhibitorNon-inhibitor0.8036
CYP450 2D6 inhibitorNon-inhibitor0.9076
CYP450 2C19 inhibitorNon-inhibitor0.8109
CYP450 3A4 inhibitorNon-inhibitor0.9381
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8923
Ames testNon AMES toxic0.63
CarcinogenicityNon-carcinogens0.9091
BiodegradationNot ready biodegradable0.9766
Rat acute toxicity2.5131 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9336
hERG inhibition (predictor II)Non-inhibitor0.9593
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-MSsplash10-0a4i-9700000000-1e34852238c14f4ab853
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-68c00e8c882357bf3801
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-0956941d82cb8b8a1d89
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-4900000000-077b486beade41cdf8f7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0019-5900000000-e83d31eaf8a88df72949
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03xr-9600000000-bc7fa4300d006fc30000
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-fb118a765f7837522f30
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]-125.71402
predicted
DeepCCS 1.0 (2019)
[M+H]+127.75821
predicted
DeepCCS 1.0 (2019)
[M+Na]+135.67345
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein homodimerization activity
Specific Function
Converts guanine to guanosine monophosphate, and hypoxanthine to inosine monophosphate. Transfers the 5-phosphoribosyl group from 5-phosphoribosylpyrophosphate onto the purine. Plays a central role...
Gene Name
HPRT1
Uniprot ID
P00492
Uniprot Name
Hypoxanthine-guanine phosphoribosyltransferase
Molecular Weight
24579.155 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