2-carboxylate-4-methyl-5-beta-(ethyl adenosine 5-diphosphate) thiazole (CHEM041900)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:44:33 UTC
Update Date2016-11-09 01:22:33 UTC
Accession NumberCHEM041900
Identification
Common Name2-carboxylate-4-methyl-5-beta-(ethyl adenosine 5-diphosphate) thiazole
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
5-(2-{[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}ethyl)-4-methyl-1,3-thiazole-2-carboxylic acidGenerator
2-Carboxylate-4-methyl-5-b-(ethyl adenosine 5-diphosphate) thiazoleGenerator
2-Carboxylate-4-methyl-5-β-(ethyl adenosine 5-diphosphate) thiazoleGenerator
2-Carboxylic acid-4-methyl-5-b-(ethyl adenosine 5-diphosphoric acid) thiazoleGenerator
2-Carboxylic acid-4-methyl-5-beta-(ethyl adenosine 5-diphosphoric acid) thiazoleGenerator
2-Carboxylic acid-4-methyl-5-β-(ethyl adenosine 5-diphosphoric acid) thiazoleGenerator
Chemical FormulaC17H19N6O12P2S
Average Molecular Mass593.380 g/mol
Monoisotopic Mass593.027 g/mol
CAS Registry NumberNot Available
IUPAC Name5-(2-{[({[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
Traditional Name5-{2-[({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphinato)oxy]ethyl}-4-methyl-1,3-thiazole-2-carboxylate
SMILESCC1=C(CCOP([O-])(=O)OP([O-])(=O)OCC2OC(C(O)C2O)N2C=NC3=C2N=CN=C3N)SC(=N1)C([O-])=O
InChI IdentifierInChI=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
InChI KeyVGXBGQACJQRWLV-UHFFFAOYSA-K
Chemical Taxonomy
Description 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 Parents
Substituents
  • Purine ribonucleoside diphosphate
  • Purine ribonucleoside monophosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • Organic pyrophosphate
  • Monosaccharide phosphate
  • 6-aminopurine
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • 2,4,5-trisubstituted 1,3-thiazole
  • Thiazolecarboxylic acid or derivatives
  • Aminopyrimidine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Monosaccharide
  • Imidolactam
  • Phosphoric acid ester
  • Alkyl phosphate
  • Pyrimidine
  • Heteroaromatic compound
  • Azole
  • Thiazole
  • Imidazole
  • Tetrahydrofuran
  • Amino acid
  • Amino acid or derivatives
  • 1,2-diol
  • Secondary alcohol
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organopnictogen compound
  • Amine
  • Alcohol
  • Organic oxide
  • Primary amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.05 g/LALOGPS
logP-0.5ALOGPS
logP-3.7ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)1.71ChemAxon
pKa (Strongest Basic)5ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area280.28 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity133.81 m³·mol⁻¹ChemAxon
Polarizability50.28 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0304064
FooDB IDFDB030328
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID23644411
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available