ChemSpider 2D Image | 2-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanylcarbonyl]pent-4-enoic acid | C27H42N7O19P3S

2-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanylcarbonyl]pent-4-enoic acid

  • Molecular FormulaC27H42N7O19P3S
  • Average mass893.644 Da
  • Monoisotopic mass893.146912 Da
  • ChemSpider ID26949390

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(9R)-20-Allyl-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahen icosan-21-oic acid 3,5-dioxide (non-preferred name) [ACD/IUPAC Name]
(9R)-20-Allyl-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahen icosan-21-s�ure-3,5-dioxid (non-preferred name) [German] [ACD/IUPAC Name]
Acide (9R) 3,5-dioxyde de 20-allyl-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)t�trahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dim�thyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-d iaza-3,5-diphosphahenicosan-21-o�que (non-preferred name) [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[[(3R)-4-[[3-[[2-[(2-carboxy-1-oxo-4-penten-1-yl)thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl]oxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
allylmalonyl-CoA

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: 1.704
Molar Refractivity: 187.7±0.5 cm3
#H bond acceptors: 26
#H bond donors: 11
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 3
ACD/LogP: -2.97
ACD/LogD (pH 5.5): -10.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 456 Å2
Polarizability: 74.4±0.5 10-24cm3
Surface Tension: 94.0±7.0 dyne/cm
Molar Volume: 483.8±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement