ChemSpider 2D Image | 2-{(2E)-3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-2-[(2S)-1-hydroxy-2-methylbutylidene]-4-methyl-2,3-dihydro-1,3-thiazol-5-yl}ethyl trihydrogen diphosphate | C17H28N4O8P2S

2-{(2E)-3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-2-[(2S)-1-hydroxy-2-methylbutylidene]-4-methyl-2,3-dihydro-1,3-thiazol-5-yl}ethyl trihydrogen diphosphate

  • Molecular FormulaC17H28N4O8P2S
  • Average mass510.439 Da
  • Monoisotopic mass510.110321 Da
  • ChemSpider ID10015486

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-{(2E)-3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-2-[(2S)-1-hydroxy-2-methylbutyliden]-4-methyl-2,3-dihydro-1,3-thiazol-5-yl}ethyltrihydrogendiphosphat [German] [ACD/IUPAC Name]
2-{(2E)-3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-2-[(2S)-1-hydroxy-2-methylbutylidene]-4-methyl-2,3-dihydro-1,3-thiazol-5-yl}ethyl trihydrogen diphosphate [ACD/IUPAC Name]
Diphosphoric acid, mono[2-[(2E)-3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-2,3-dihydro-2-[(2S)-1-hydroxy-2-methylbutylidene]-4-methyl-5-thiazolyl]ethyl] ester [ACD/Index Name]
Trihydrogénodiphosphate de 2-{(2E)-3-[(4-amino-2-méthyl-5-pyrimidinyl)méthyl]-2-[(2S)-1-hydroxy-2-méthylbutylidène]-4-méthyl-2,3-dihydro-1,3-thiazol-5-yl}éthyle [French] [ACD/IUPAC Name]
C2-1-HYDROXY-2-METHYL-BUTYL-THIAMIN DIPHOSPHATE
Thy

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

Density: 1.5±0.1 g/cm3
Boiling Point: 717.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.0±3.0 kJ/mol
Flash Point: 387.5±35.7 °C
Index of Refraction: 1.632
Molar Refractivity: 119.7±0.3 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 0.27
ACD/LogD (pH 5.5): -4.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 233 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 78.9±3.0 dyne/cm
Molar Volume: 335.7±3.0 cm3

Click to predict properties on the Chemicalize site


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