Identification
NameAdenosine Diphosphate 5-(Beta-Ethyl)-4-Methyl-Thiazole-2-Carboxylic Acid
Accession NumberDB04362  (EXPT00469)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 593.378
Monoisotopic: 593.025688816
Chemical FormulaC17H19N6O12P2S
InChI KeyVGXBGQACJQRWLV-LKGUXBDMSA-K
InChI
InChI=1S/C17H22N6O12P2S/c1-7-9(38-15(22-7)17(26)27)2-3-32-36(28,29)35-37(30,31)33-4-8-11(24)12(25)16(34-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-6,8,11-12,16,24-25H,2-4H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/p-3/t8-,11-,12-,16-/m1/s1
IUPAC Name
5-(2-{[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}ethyl)-4-methyl-1,3-thiazole-2-carboxylate
SMILES
[H][[email protected]]1(COP([O-])(=O)OP([O-])(=O)OCCC2=C(C)N=C(S2)C([O-])=O)O[[email protected]@]([H])(N2C=NC3=C(N)N=CN=C23)[[email protected]]([H])(O)[[email protected]]1([H])O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.05 mg/mLALOGPS
logP-0.5ALOGPS
logP-3.6ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)1.83ChemAxon
pKa (Strongest Basic)5ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area280.28 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity133.81 m3·mol-1ChemAxon
Polarizability50.21 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9941
Blood Brain Barrier-0.6546
Caco-2 permeable-0.6774
P-glycoprotein substrateSubstrate0.5612
P-glycoprotein inhibitor INon-inhibitor0.935
P-glycoprotein inhibitor IINon-inhibitor0.978
Renal organic cation transporterNon-inhibitor0.9514
CYP450 2C9 substrateNon-substrate0.8024
CYP450 2D6 substrateNon-substrate0.8169
CYP450 3A4 substrateNon-substrate0.5394
CYP450 1A2 substrateNon-inhibitor0.7837
CYP450 2C9 inhibitorNon-inhibitor0.7691
CYP450 2D6 inhibitorNon-inhibitor0.8565
CYP450 2C19 inhibitorNon-inhibitor0.7565
CYP450 3A4 inhibitorNon-inhibitor0.7146
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8658
Ames testNon AMES toxic0.654
CarcinogenicityNon-carcinogens0.9272
BiodegradationNot ready biodegradable0.5196
Rat acute toxicity2.5865 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9902
hERG inhibition (predictor II)Non-inhibitor0.6476
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPurine nucleotides
Sub ClassPurine ribonucleotides
Direct ParentPurine ribonucleoside diphosphates
Alternative ParentsPurine ribonucleoside monophosphates / Pentose phosphates / Glycosylamines / Monosaccharide phosphates / 6-aminopurines / Organic pyrophosphates / 2,4,5-trisubstituted thiazoles / Thiazolecarboxylic acids and derivatives / Aminopyrimidines and derivatives / Alkyl phosphates
SubstituentsPurine ribonucleoside diphosphate / Purine ribonucleoside monophosphate / Pentose phosphate / Pentose-5-phosphate / Glycosyl compound / N-glycosyl compound / Organic pyrophosphate / 6-aminopurine / Pentose monosaccharide / Monosaccharide phosphate
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors1,3-thiazolemonocarboxylic acid (CHEBI:40688 )
Drug created on June 13, 2005 07:24 / Updated on September 01, 2017 11:16