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ChemSpider 2D Image | S-{(9R)-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~-dip
hosphaheptadecan-17-yl} 8-{(1R,2S)-3-oxo-2-[(2Z)-2-penten-1-yl]cyclopentyl}octanethioate | C39H64N7O18P3S

S-{(9R)-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-dip hosphaheptadecan-17-yl} 8-{(1R,2S)-3-oxo-2-[(2Z)-2-penten-1-yl]cyclopentyl}octanethioate

  • Molecular FormulaC39H64N7O18P3S
  • Average mass1043.948 Da
  • Monoisotopic mass1043.324097 Da
  • ChemSpider ID24766544
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 7 defined stereocentres


More details:





Date of deprecation: 10:11, Aug 26, 2015
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

8-{(1R,2S)-3-Oxo-2-[(2Z)-2-pentén-1-yl]cyclopentyl}octanethioate de S-{(9R)-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-3λ5,5λ5-diphosphaheptadécan-17-yle} [French] [ACD/IUPAC Name]
8-{(2S)-3-Oxo-2-[(2Z)-2-pentén-1-yl]cyclopentyl}octanethioate de S-{(9R)-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-dio ;xo-3,5-dioxydo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-diphosphaheptadécan-17-yle} (non-preferred name) [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[(2ξ)-5-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[1-oxo-8-[(1R,2S)-3-oxo-2-[(2Z)-2-penten-1-yl]cyclopentyl]octyl]thio]ethyl]amino]propyl]amino]butoxy ]phosphinyl]oxy]phosphinyl]-3-O-phosphono-β-D-threo-pentofuranosyl]- [ACD/Index Name]
9H-Purin-6-amine, 9-[(2ξ)-5-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[1-oxo-8-[(2S)-3-oxo-2-[(2Z)-2-penten-1-yl]cyclopentyl]octyl]thio]ethyl]amino]propyl]amino]butoxy]ph osphinyl]oxy]phosphinyl]-3-O-phosphono-β-D-threo-pentofuranosyl]- [ACD/Index Name]
S-{(9R)-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-dip hosphaheptadecan-17-yl} 8-{(1R,2S)-3-oxo-2-[(2Z)-2-penten-1-yl]cyclopentyl}octanethioate [ACD/IUPAC Name]
S-{(9R)-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-dip hosphaheptadecan-17-yl} 8-{(2S)-3-oxo-2-[(2Z)-2-penten-1-yl]cyclopentyl}octanethioate (non-preferred name) [ACD/IUPAC Name]
S-{(9R)-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-dip hosphaheptadecan-17-yl}-8-{(1R,2S)-3-oxo-2-[(2Z)-2-penten-1-yl]cyclopentyl}octanthioat [German] [ACD/IUPAC Name]
S-{(9R)-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-dip hosphaheptadecan-17-yl}-8-{(2S)-3-oxo-2-[(2Z)-2-penten-1-yl]cyclopentyl}octanthioat (non-preferred name) [German] [ACD/IUPAC Name]
OPC8-CoA

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

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

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: 31
#Rule of 5 Violations: 3
ACD/LogP: 0.90
ACD/LogD (pH 5.5): -6.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.46
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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