ChemSpider 2D Image | [(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl (15R)-15-hydroxy-1-(1H-indol-3-yl)-16,16-dimethyl-4,10,14-trioxo-6-thia-3,9,13-triazaheptadecan-17-yl dih ydrogen diphosphate | C33H48N9O17P3S

[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl (15R)-15-hydroxy-1-(1H-indol-3-yl)-16,16-dimethyl-4,10,14-trioxo-6-thia-3,9,13-triazaheptadecan-17-yl dih ydrogen diphosphate

  • Molecular FormulaC33H48N9O17P3S
  • Average mass967.771 Da
  • Monoisotopic mass967.210144 Da
  • ChemSpider ID392648

  • 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 (15R)-15-hydroxy-1-(1H-indol-3-yl)-16,16-dimethyl-4,10,14-trioxo-6-thia-3,9,13-triazaheptadecan-17-yl dih ydrogen diphosphate [ACD/IUPAC Name]
[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl-(15R)-15-hydroxy-1-(1H-indol-3-yl)-16,16-dimethyl-4,10,14-trioxo-6-thia-3,9,13-triazaheptadecan-17-yldihy drogendiphosphat [German] [ACD/IUPAC Name]
Adenosine, 5'-O-[hydroxy[[hydroxy[[(3R)-3-hydroxy-17-(1H-indol-3-yl)-2,2-dimethyl-4,8,14-trioxo-12-thia-5,9,15-triazaheptadec-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 (15R)-15-hydroxy-1-(1H-indol-3-yl)-16,16-diméthyl-4,10,14-trioxo-6-thia- 3,9,13-triazaheptadécan-17-yle [French] [ACD/IUPAC Name]
coa-s-acetyl tryptamine
COT

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.730
Molar Refractivity: 214.9±0.5 cm3
#H bond acceptors: 26
#H bond donors: 12
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 3
ACD/LogP: -3.38
ACD/LogD (pH 5.5): -9.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 446 Å2
Polarizability: 85.2±0.5 10-24cm3
Surface Tension: 91.3±7.0 dyne/cm
Molar Volume: 538.4±7.0 cm3

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