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ChemSpider 2D Image | S-{(3S,9S)-1-[(2S,3R,4S,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} ethanethioate | C23H38N7O17P3S

S-{(3S,9S)-1-[(2S,3R,4S,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-3λ5,5λ 5-diphosphaheptadecan-17-yl} ethanethioate

  • Molecular FormulaC23H38N7O17P3S
  • Average mass809.571 Da
  • Monoisotopic mass809.125793 Da
  • ChemSpider ID26326069

  • defined stereocentres - 5 of 5 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

9H-Purin-6-amine, 9-[5-O-[(R)-[[(R)-[(3S)-4-[[3-[[2-(acetylthio)ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-3-O-phosphono-α-L-ribofu ranosyl]- [ACD/Index Name]
9H-Purin-6-amine, 9-[5-O-[(S)-[[[(3S)-4-[[3-[[2-(acetylthio)ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-3-O-phosphono-α-L-ribofurano syl]- [ACD/Index Name]
Éthanethioate de S-{(3R,5R,9S)-1-[(2S,3R,4S,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} (non-preferred name) [French] [ACD/IUPAC Name]
Éthanethioate de S-{(3S,9S)-1-[(2S,3R,4S,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} [French] [ACD/IUPAC Name]
S-{(3R,5R,9S)-1-[(2S,3R,4S,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-3λ5,5lamb da5-diphosphaheptadecan-17-yl} ethanethioate (non-preferred name) [ACD/IUPAC Name]
S-{(3R,5R,9S)-1-[(2S,3R,4S,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-3λ5,5lamb da5-diphosphaheptadecan-17-yl}-ethanthioat (non-preferred name) [German] [ACD/IUPAC Name]
S-{(3S,9S)-1-[(2S,3R,4S,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-3λ5,5λ 5-diphosphaheptadecan-17-yl} ethanethioate [ACD/IUPAC Name]
S-{(3S,9S)-1-[(2S,3R,4S,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-3λ5,5λ 5-diphosphaheptadecan-17-yl}-ethanthioat [German] [ACD/IUPAC Name]
Acetyl coenzyme A
ACO

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.718
Molar Refractivity: 167.6±0.5 cm3
#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: 66.4±0.5 10-24cm3
Surface Tension: 98.7±7.0 dyne/cm
Molar Volume: 425.3±7.0 cm3

Click to predict properties on the Chemicalize site


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