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ChemSpider 2D Image | S-{(3R,5R,9S)-1-[(2S,3R,4R,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~,5lamb da~5~-diphosphaheptadecan-17-yl} octanethioate | C29H50N7O17P3S

S-{(3R,5R,9S)-1-[(2S,3R,4R,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} octanethioate

  • Molecular FormulaC29H50N7O17P3S
  • Average mass893.730 Da
  • Monoisotopic mass893.219666 Da
  • ChemSpider ID26329859

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

Date of deprecation: 13:58, Dec 2, 2019
Reason for deprecation: Deprecate record: Incorrect sugar.

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)-hydroxy[[(R)-hydroxy[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[(1-oxooctyl)thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-3-O-phosphono-α-L- arabinofuranosyl]- [ACD/Index Name]
9H-Purin-6-amine, 9-[5-O-[hydroxy[[hydroxy[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[(1-oxooctyl)thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-3-O-phosphono-α-L-arabinof uranosyl]- [ACD/Index Name]
Octanethioate de S-{(3R,5R,9S)-1-[(2S,3R,4R,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]
Octanethioate de S-{(9S)-1-[(2S,3R,4R,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-3lamb ;da5,5λ5-diphosphaheptadécan-17-yle} (non-preferred name) [French] [ACD/IUPAC Name]
S-{(3R,5R,9S)-1-[(2S,3R,4R,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} octanethioate [ACD/IUPAC Name]
S-{(3R,5R,9S)-1-[(2S,3R,4R,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}-octanthioat [German] [ACD/IUPAC Name]
S-{(9S)-1-[(2S,3R,4R,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- diphosphaheptadecan-17-yl} octanethioate (non-preferred name) [ACD/IUPAC Name]
S-{(9S)-1-[(2S,3R,4R,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- diphosphaheptadecan-17-yl}-octanthioat (non-preferred name) [German] [ACD/IUPAC Name]
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3S)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

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: 1.672
Molar Refractivity: 195.2±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 3
ACD/LogP: -0.71
ACD/LogD (pH 5.5): -7.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 418 Å2
Polarizability: 77.4±0.5 10-24cm3
Surface Tension: 82.7±7.0 dyne/cm
Molar Volume: 521.4±7.0 cm3

Click to predict properties on the Chemicalize site


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