ChemSpider 2D Image | S-{(9S)-1-[(2S,3R,4S,5S)-5-(6-Amino-7,8-dihydro-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)-2-butenethioate (non-preferred name) | C25H42N7O17P3S

S-{(9S)-1-[(2S,3R,4S,5S)-5-(6-Amino-7,8-dihydro-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)-2-butenethioate (non-preferred name)

  • Molecular FormulaC25H42N7O17P3S
  • Average mass837.624 Da
  • Monoisotopic mass837.157043 Da
  • ChemSpider ID111318564

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2E)-2-Butènethioate de S-{(9S)-1-[(2S,3R,4S,5S)-5-(6-amino-7,8-dihydro-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-diméthyl-10,14-dioxo-3,5-dioxydo-2,4,6-triox ;a-11,15-diaza-3λ5,5λ5-diphosphaheptadécan-17-yle} (non-preferred name) [French] [ACD/IUPAC Name]
7H-Purin-6-amine, 8,9-dihydro-9-[5-O-[hydroxy[[hydroxy[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(2E)-1-oxo-2-buten-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-3-O-p ;hosphono-β-L-ribofuranosyl]- [ACD/Index Name]
S-{(9S)-1-[(2S,3R,4S,5S)-5-(6-Amino-7,8-dihydro-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)-2-butenethioate (non-preferred name) [ACD/IUPAC Name]
S-{(9S)-1-[(2S,3R,4S,5S)-5-(6-Amino-7,8-dihydro-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)-2-butenthioat (non-preferred name) [German] [ACD/IUPAC Name]

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: 1.638
Molar Refractivity: 180.3±0.4 cm3
#H bond acceptors: 24
#H bond donors: 11
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: -3.45
ACD/LogD (pH 5.5): -9.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 416 Å2
Polarizability: 71.5±0.5 10-24cm3
Surface Tension: 97.1±5.0 dyne/cm
Molar Volume: 501.4±5.0 cm3

Click to predict properties on the Chemicalize site


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