Showing metabocard for Adenosine thiamine diphosphate (BMDB0096083)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:00:55 UTC
Update Date2020-04-22 18:55:57 UTC
BMDB IDBMDB0096083
Secondary Accession Numbers
  • BMDB96083
Metabolite Identification
Common NameAdenosine thiamine diphosphate
DescriptionAdenosine thiamine diphosphate belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety. Based on a literature review very few articles have been published on Adenosine thiamine diphosphate.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Adenosine thiamine diphosphoric acidGenerator
Chemical FormulaC22H30N9O10P2S
Average Molecular Weight674.54
Monoisotopic Molecular Weight674.131156939
IUPAC Name3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-({[({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)ethyl]-4-methyl-1,3-thiazol-3-ium
Traditional Name3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-{2-[({[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]ethyl}-4-methyl-1,3-thiazol-3-ium
CAS Registry NumberNot Available
SMILES
CC1=C(CCOP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)SC=[N+]1CC1=CN=C(C)N=C1N
InChI Identifier
InChI=1S/C22H29N9O10P2S/c1-11-15(44-10-30(11)6-13-5-25-12(2)29-19(13)23)3-4-38-42(34,35)41-43(36,37)39-7-14-17(32)18(33)22(40-14)31-9-28-16-20(24)26-8-27-21(16)31/h5,8-10,14,17-18,22,32-33H,3-4,6-7H2,1-2H3,(H5-,23,24,25,26,27,29,34,35,36,37)/p+1/t14-,17+,18+,22-/m1/s1
InChI KeyYLSJMTRFGUMRTH-HPXJRWHBSA-O
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
  • Thiamine-phosphate
  • Thiamine
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • 4,5-disubstituted 1,3-thiazole
  • Aminopyrimidine
  • Monoalkyl phosphate
  • Alkyl phosphate
  • Pyrimidine
  • Monosaccharide
  • N-substituted imidazole
  • Imidolactam
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Thiazole
  • Tetrahydrofuran
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • 1,2-diol
  • Secondary alcohol
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Amine
  • Primary amine
  • Organic oxide
  • Alcohol
  • Organopnictogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.4ALOGPS
logP-8.1ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)5.55ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area277.28 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity154.56 m³·mol⁻¹ChemAxon
Polarizability60.53 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0013647
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029617
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAdenosine thiamine diphosphate
METLIN IDNot Available
PubChem Compound53481915
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available