ChemSpider 2D Image | Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-2-(1-hydroxyethyl)-5-[2-[[hydroxy(phosphonooxy)phosphinyl]oxy]ethyl]-4-methyl-, inner salt, ion(2-) | C14H20N4O8P2S

Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-2-(1-hydroxyethyl)-5-[2-[[hydroxy(phosphonooxy)phosphinyl]oxy]ethyl]-4-methyl-, inner salt, ion(2-)

  • Molecular FormulaC14H20N4O8P2S
  • Average mass466.344 Da
  • Monoisotopic mass466.048798 Da
  • ChemSpider ID26331448

  • Charge - Charge

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-2-(1-hydroxyethyl)-5-[2-[[hydroxy(phosphonooxy)phosphinyl]oxy]ethyl]-4-methyl-, inner salt, ion(2-) [ACD/Index Name]
2-(&α;-hydroxyethyl)-ThPP
2-(&α;-hydroxyethyl)-TPP
2-(1-hydroxyethyl)thiamine diphosphate
2-(1-hydroxyethyl)thiamine diphosphate dianion
2-(1-hydroxyethyl)thiamine diphosphate(2-)
2-(1-hydroxyethyl)thiamine(1+) diphosphate(3-)
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethyl)-5-(2-diphosphonatoethyl)-4-methyl-1,3-thiazol-3-ium
missing
  • Miscellaneous

    • Chemical Class:

      Dianion of 2-(1-hydroxyethyl)thiamine diphosphate arising from deprotonation of the three OH groups of the diphosphate. ChEBI CHEBI:58939

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 246 Å2
Polarizability:
Surface Tension:
Molar Volume:

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