ChemSpider 2D Image | S-{1-[(2R,3R,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~-diphosph aheptadecan-17-yl} (2-~3~H_1_)ethanethioate (non-preferred name) | C23H37TN7O17P3S

S-{1-[(2R,3R,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-diphosph aheptadecan-17-yl} (2-3H1)ethanethioate (non-preferred name)

  • Molecular FormulaC23H37TN7O17P3S
  • Average mass811.579 Da
  • Monoisotopic mass811.133972 Da
  • ChemSpider ID114394509

  • defined stereocentres - 3 of 5 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(2-3H1)Éthanethioate de S-{1-[(2R,3R,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-3,5-dioxydo-2,4,6-trioxa-11,15-diaza-3l ambda5,5λ5-diphosphaheptadécan-17-yle} (non-preferred name) [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[(2ξ)-5-O-[hydroxy[[hydroxy[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[(1-oxoethyl-2-t)thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-3-O-phosphono-β-D-thre o-pentofuranosyl]- [ACD/Index Name]
S-{1-[(2R,3R,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-diphosph aheptadecan-17-yl} (2-3H1)ethanethioate (non-preferred name) [ACD/IUPAC Name]
S-{1-[(2R,3R,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-diphosph aheptadecan-17-yl}-(2-3H1)ethanthioat (non-preferred name) [German] [ACD/IUPAC Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: -3.89
ACD/LogD (pH 5.5): -10.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 418 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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