ChemSpider 2D Image | [(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl (18R)-18-hydroxy-1-(1H-indol-3-yl)-19,19-dimethyl-4,13,17-trioxo-9-thia-3,12,16-triazaicosan-20-yl dihydr
ogen diphosphate | C36H54N9O17P3S

[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl (18R)-18-hydroxy-1-(1H-indol-3-yl)-19,19-dimethyl-4,13,17-trioxo-9-thia-3,12,16-triazaicosan-20-yl dihydr ogen diphosphate

  • Molecular FormulaC36H54N9O17P3S
  • Average mass1009.850 Da
  • Monoisotopic mass1009.257141 Da
  • ChemSpider ID394071
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl (18R)-18-hydroxy-1-(1H-indol-3-yl)-19,19-dimethyl-4,13,17-trioxo-9-thia-3,12,16-triazaicosan-20-yl dihydr ogen diphosphate [ACD/IUPAC Name]
[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl-(18R)-18-hydroxy-1-(1H-indol-3-yl)-19,19-dimethyl-4,13,17-trioxo-9-thia-3,12,16-triazaicosan-20-yldihydro gendiphosphat [German] [ACD/IUPAC Name]
Adenosine, 5'-O-[(R)-hydroxy[[(S)-hydroxy[[(3R)-3-hydroxy-20-(1H-indol-3-yl)-2,2-dimethyl-4,8,17-trioxo-12-thia-5,9,18-triazaeicos-1-yl]oxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
Dihydrogénodiphosphate de [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]méthyle et de (18R)-18-hydroxy-1-(1H-indol-3-yl)-19,19-diméthyl-4,13,17-trioxo-9-thia- 3,12,16-triazaicosan-20-yle [French] [ACD/IUPAC Name]
CA3
COA-S-TRIMETHYLENE-ACETYL-TRYPTAMINE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.708
Molar Refractivity: 228.7±0.5 cm3
#H bond acceptors: 26
#H bond donors: 12
#Freely Rotating Bonds: 27
#Rule of 5 Violations: 3
ACD/LogP: -2.45
ACD/LogD (pH 5.5): -8.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 446 Å2
Polarizability: 90.7±0.5 10-24cm3
Surface Tension: 84.9±7.0 dyne/cm
Molar Volume: 586.4±7.0 cm3

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