ChemSpider 2D Image | 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-2-(3-carboxy-1-hydroxypropyl)-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium | C16H25N4O10P2S

3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-2-(3-carboxy-1-hydroxypropyl)-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

  • Molecular FormulaC16H25N4O10P2S
  • Average mass527.403 Da
  • Monoisotopic mass527.076111 Da
  • ChemSpider ID389531

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More details:

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

3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-2-(3-carboxy-1-hydroxypropyl)-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium [German] [ACD/IUPAC Name]
3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-2-(3-carboxy-1-hydroxypropyl)-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium [ACD/IUPAC Name]
3-[(4-Amino-2-méthyl-5-pyrimidinyl)méthyl]-2-(3-carboxy-1-hydroxypropyl)-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}éthyl)-4-méthyl-1,3-thiazol-3-ium [French] [ACD/IUPAC Name]
Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-2-(3-carboxy-1-hydroxypropyl)-5-[2-[[hydroxy(phosphonooxy)phosphinyl]oxy]ethyl]-4-methyl- [ACD/Index Name]
2-(3-carboxy-1-hydroxypropyl)thiamine diphosphate
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(3-carboxy-1-hydroxypropyl)-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(3-carboxy-1-hydroxypropyl)-5-(2-diphosphoethyl)-4-methyl-1,3-thiazol-3-ium
3-carboxy-1-hydroxypropylthiamine diphosphate
3-Carboxy-1-hydroxypropyl-ThPP
Succinate semialdehyde-thiamin diphosphate

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

C05381 [DBID]
CHEBI:1463 [DBID]
  • Miscellaneous

    • Chemical Class:

      A 1,3-thiazolium cation that is 1,3-thiazol-3-ium substituted by a methyl group at position 4, a (4-amino-2-methylpyrimidin-5-yl)methyl group at position 3, a 3-carboxy-1-hydroxypropyl at position 2 a nd a 2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl group at position 5. ChEBI CHEBI:1463

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: 14
#H bond donors: 7
#Freely Rotating Bonds: 12
#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: 274 Å2
Polarizability:
Surface Tension:
Molar Volume:

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