ChemSpider 2D Image | 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-2-[(1R)-1-hydroxy-3-methylbutyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium | C17H29N4O8P2S

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

  • Molecular FormulaC17H29N4O8P2S
  • Average mass511.446 Da
  • Monoisotopic mass511.117584 Da
  • ChemSpider ID10015495

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-2-[(1R)-1-hydroxy-3-methylbutyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium [ACD/IUPAC Name]
3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-2-[(1R)-1-hydroxy-3-methylbutyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium [German] [ACD/IUPAC Name]
3-[(4-Amino-2-méthyl-5-pyrimidinyl)méthyl]-2-[(1R)-1-hydroxy-3-méthylbutyl]-5-(2-{[(R)-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-[(1R)-1-hydroxy-3-methylbutyl]-5-[2-[[(R)-hydroxy(phosphonooxy)phosphinyl]oxy]ethyl]-4-methyl- [ACD/Index Name]
C2-1-HYDROXY-3-METHYL-BUTYL-THIAMIN
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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: 11
#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: 237 Å2
Polarizability:
Surface Tension:
Molar Volume:

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