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

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

  • Molecular FormulaC36H54N9O17P3S
  • Average mass1009.850 Da
  • Monoisotopic mass1009.257141 Da
  • ChemSpider ID71360694

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

[(2S,3R,4S,5S)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl 18-hydroxy-1-(1H-indol-3-yl)-19,19-dimethyl-4,13,17-trioxo-9-thia-3,12,16-triazaicosan-20-yl dihydrogen d iphosphate (non-preferred name) [ACD/IUPAC Name]
[(2S,3R,4S,5S)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl-18-hydroxy-1-(1H-indol-3-yl)-19,19-dimethyl-4,13,17-trioxo-9-thia-3,12,16-triazaicosan-20-yldihydrogendip hosphat (non-preferred name) [German] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[5-O-[hydroxy[[hydroxy[[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-O-phosphono-β-L-ribofuranosyl]- [ACD/Index Name]
Dihydrogénodiphosphate de [(2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]méthyle et de 18-hydroxy-1-(1H-indol-3-yl)-19,19-diméthyl-4,13,17-trioxo-9-thia-3,12,1 6-triazaicosan-20-yle (non-preferred name) [French] [ACD/IUPAC Name]
COA-S-TRIMETHYLENE-ACETYL-TRYPTAMINE

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

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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