Deprecated ChemSpider Record

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ChemSpider 2D Image | S-{1-[5-(4-Amino-1H-imidazo[4,5-c]pyridin-1-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} 3-hydroxyoctadecanethioate (non-preferred name) | C40H71N6O18P3S

S-{1-[5-(4-Amino-1H-imidazo[4,5-c]pyridin-1-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} 3-hydroxyoctadecanethioate (non-preferred name)

  • Molecular FormulaC40H71N6O18P3S
  • Average mass1049.007 Da
  • Monoisotopic mass1048.375854 Da
  • ChemSpider ID35032771

More details:

Date of deprecation: 17:54, Aug 12, 2015
Reason for deprecation: Deprecate record: 6 undefined stereocenters

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

1H-Imidazo[4,5-c]pyridin-4-amine, 1-[5-O-[hydroxy[[hydroxy[3-hydroxy-4-[[3-[[2-[(3-hydroxy-1-oxooctadecyl)thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-3-O-p hosphonopentofuranosyl]- [ACD/Index Name]
3-Hydroxyoctadécanethioate de S-{1-[5-(4-amino-1H-imidazo[4,5-c]pyridin-1-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-d ;iaza-3λ5,5λ5-diphosphaheptadécan-17-yle} (non-preferred name) [French] [ACD/IUPAC Name]
S-{1-[5-(4-Amino-1H-imidazo[4,5-c]pyridin-1-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} 3-hydroxyoctadecanethioate (non-preferred name) [ACD/IUPAC Name]
S-{1-[5-(4-Amino-1H-imidazo[4,5-c]pyridin-1-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}-3-hydroxyoctadecanthioat (non-preferred name) [German] [ACD/IUPAC Name]
(5-{4-aminoimidazo[4,5-c]pyridin-1-yl}-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl)oxyphosphonic acid
(S)-Hydroxyoctadecanoyl-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: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.624
Molar Refractivity: 243.7±0.5 cm3
#H bond acceptors: 24
#H bond donors: 11
#Freely Rotating Bonds: 36
#Rule of 5 Violations: 3
ACD/LogP: 4.47
ACD/LogD (pH 5.5): -2.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 426 Å2
Polarizability: 96.6±0.5 10-24cm3
Surface Tension: 68.2±7.0 dyne/cm
Molar Volume: 689.9±7.0 cm3

Click to predict properties on the Chemicalize site


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