Np mrd loader

Record Information
Version2.0
Created at2024-09-11 23:01:41 UTC
Updated at2024-09-11 23:01:42 UTC
NP-MRD IDNP0339681
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(α-hydroxyethyl)thiamine diphosphate
Description Based on a literature review very few articles have been published on 2-(α-hydroxyethyl)thiamine diphosphate.
Structure
Thumb
Synonyms
ValueSource
2-(Α-hydroxyethyl)thiamine diphosphoric acidGenerator
Chemical FormulaC14H20N4O8P2S
Average Mass466.3400 Da
Monoisotopic Mass466.04881 Da
IUPAC Name3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethyl)-4-methyl-5-(2-{[oxido(phosphonatooxy)phosphoryl]oxy}ethyl)-1,3-thiazol-3-ium
Traditional Name3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethyl)-4-methyl-5-(2-{[oxido(phosphonatooxy)phosphoryl]oxy}ethyl)-1,3-thiazol-3-ium
CAS Registry NumberNot Available
SMILES
CC(O)C1=[N+](CC2=C(N)N=C(C)N=C2)C(C)=C(CCOP([O-])(=O)OP([O-])([O-])=O)S1
InChI Identifier
InChI=1/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p-2
InChI KeyRRUVJGASJONMDY-UHFFFAOYNA-L
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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-7ChemAxon
pKa (Strongest Acidic)1.78ChemAxon
pKa (Strongest Basic)6.48ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area197.69 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity113.21 m³·mol⁻¹ChemAxon
Polarizability41.33 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available