ChemSpider 2D Image | S-{(9S)-1-[(2S,5S)-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~-diphos phaheptadecan-17-yl} (2R)-3-hydroxy-2-methylpropanethioate (non-preferred name) | C25H42N7O18P3S

S-{(9S)-1-[(2S,5S)-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-diphos phaheptadecan-17-yl} (2R)-3-hydroxy-2-methylpropanethioate (non-preferred name)

  • Molecular FormulaC25H42N7O18P3S
  • Average mass853.623 Da
  • Monoisotopic mass853.151978 Da
  • ChemSpider ID75563955

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(2R)-3-Hydroxy-2-méthylpropanethioate de S-{(9S)-1-[(2S,5S)-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]
9H-Purin-6-amine, 9-[5-O-[hydroxy[[hydroxy[(3S)-3-hydroxy-4-[[3-[[2-[[(2R)-3-hydroxy-2-methyl-1-oxopropyl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-3-O-p ;hosphono-β-L-glycero-pentofuranosyl]- [ACD/Index Name]
S-{(9S)-1-[(2S,5S)-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-diphos phaheptadecan-17-yl} (2R)-3-hydroxy-2-methylpropanethioate (non-preferred name) [ACD/IUPAC Name]
S-{(9S)-1-[(2S,5S)-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-diphos phaheptadecan-17-yl}-(2R)-3-hydroxy-2-methylpropanthioat (non-preferred name) [German] [ACD/IUPAC Name]

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: 1.710
Molar Refractivity: 177.6±0.5 cm3
#H bond acceptors: 25
#H bond donors: 11
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -4.18
ACD/LogD (pH 5.5): -10.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 439 Å2
Polarizability: 70.4±0.5 10-24cm3
Surface Tension: 96.2±7.0 dyne/cm
Molar Volume: 454.6±7.0 cm3

Click to predict properties on the Chemicalize site


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