ChemSpider 2D Image | S-{(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-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-
diphosphaheptadecan-17-yl} (2E)-8-{(1R,2S)-3-oxo-2-[(2Z)-2-penten-1-yl]cyclopentyl}-2-octenethioate (non-preferred name) | C39H62N7O18P3S

S-{(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-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5- diphosphaheptadecan-17-yl} (2E)-8-{(1R,2S)-3-oxo-2-[(2Z)-2-penten-1-yl]cyclopentyl}-2-octenethioate (non-preferred name)

  • Molecular FormulaC39H62N7O18P3S
  • Average mass1041.932 Da
  • Monoisotopic mass1041.308472 Da
  • ChemSpider ID35032064
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 7 defined stereocentres


More details:






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

(2E)-8-{(1R,2S)-3-Oxo-2-[(2Z)-2-pentén-1-yl]cyclopentyl}-2-octènethioate de S-{(9R)-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-dimé ;thyl-10,14-dioxo-3,5-dioxydo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-diphosphaheptadécan-17-yle} (non-preferred name) [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(2E)-1-oxo-8-[(1R,2S)-3-oxo-2-[(2Z)-2-penten-1-yl]cyclopentyl]-2-octen-1-yl]thio]ethyl]amino]propyl]amino]butoxy]p hosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
S-{(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-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5- diphosphaheptadecan-17-yl} (2E)-8-{(1R,2S)-3-oxo-2-[(2Z)-2-penten-1-yl]cyclopentyl}-2-octenethioate (non-preferred name) [ACD/IUPAC Name]
S-{(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-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5- diphosphaheptadecan-17-yl}-(2E)-8-{(1R,2S)-3-oxo-2-[(2Z)-2-penten-1-yl]cyclopentyl}-2-octenthioat (non-preferred name) [German] [ACD/IUPAC Name]
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2E)-8-[(2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]oct-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxyphosphoryl]oxyphosphoryl}oxy)methyl]o
trans-2-Enoyl-OPC8-CoA

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.659
Molar Refractivity: 239.6±0.5 cm3
#H bond acceptors: 25
#H bond donors: 10
#Freely Rotating Bonds: 30
#Rule of 5 Violations: 3
ACD/LogP: 0.72
ACD/LogD (pH 5.5): -7.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 435 Å2
Polarizability: 95.0±0.5 10-24cm3
Surface Tension: 74.4±7.0 dyne/cm
Molar Volume: 650.0±7.0 cm3

Click to predict properties on the Chemicalize site






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