ChemSpider 2D Image | (3r,5s,9r)-1-[(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)tetrahydrofuran-2-Yl]-3,5,9-Trihydroxy-8,8-Dimethyl-10,14-Dioxo-2,4,6-Trioxa-11,15-Diaza-3,5-Diphosphaheptadecane-17-Sulfinic Acid 3,5-Dioxide (Non-Preferred Name) | C21H36N7O18P3S

(3r,5s,9r)-1-[(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)tetrahydrofuran-2-Yl]-3,5,9-Trihydroxy-8,8-Dimethyl-10,14-Dioxo-2,4,6-Trioxa-11,15-Diaza-3,5-Diphosphaheptadecane-17-Sulfinic Acid 3,5-Dioxide (Non-Preferred Name)

  • Molecular FormulaC21H36N7O18P3S
  • Average mass799.533 Da
  • Monoisotopic mass799.105042 Da
  • ChemSpider ID35035023
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(3R,5S,9R)-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-dioxo-2,4,6-trioxa-11,15-diaza-3,5-diphosphaheptadecan-17-sulf insäure-3,5-dioxid (non-preferred name) [German] [ACD/IUPAC Name]
(3R,5S,9R)-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-dioxo-2,4,6-trioxa-11,15-diaza-3,5-diphosphaheptadecane-17-sul finic acid 3,5-dioxide (non-preferred name) [ACD/IUPAC Name]
(3r,5s,9r)-1-[(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)tetrahydrofuran-2-Yl]-3,5,9-Trihydroxy-8,8-Dimethyl-10,14-Dioxo-2,4,6-Trioxa-11,15-Diaza-3,5-Diphosphaheptadecane-17-Sulfinic Acid 3,5-Dioxide (Non-Preferred Name)
Acide (3R,5S,9R) 3,5-dioxyde de 1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-diméthyl-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3,5-diphos phaheptadécane-17-sulfinique (non-preferred name) [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[(R)-hydroxy[[(S)-hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[(2-sulfinoethyl)amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
30N

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

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.757
Molar Refractivity: 159.5±0.5 cm3
#H bond acceptors: 25
#H bond donors: 11
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: -6.08
ACD/LogD (pH 5.5): -12.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -13.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 433 Å2
Polarizability: 63.2±0.5 10-24cm3
Surface Tension: 120.2±7.0 dyne/cm
Molar Volume: 388.7±7.0 cm3

Click to predict properties on the Chemicalize site






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