ChemSpider 2D Image | S-[2-({N-[(2R)-4-{[{[{[(2R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)-2,5-dihydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2-hydroxy-3,3-dimethylbutanoyl]-beta- alanyl}amino)ethyl] ethanethioate | C23H36N7O17P3S

S-[2-({N-[(2R)-4-{[{[{[(2R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)-2,5-dihydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2-hydroxy-3,3-dimethylbutanoyl]-β- alanyl}amino)ethyl] ethanethioate

  • Molecular FormulaC23H36N7O17P3S
  • Average mass807.555 Da
  • Monoisotopic mass807.110107 Da
  • ChemSpider ID61714418

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Éthanethioate de S-[2-({N-[(2R)-4-{[(S)-{[(R)-{[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)-2,5-dihydro-2-furanyl]méthoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2-hydroxy-3, ;3-diméthylbutanoyl]-β-alanyl}amino)éthyle] [French] [ACD/IUPAC Name]
Éthanethioate de S-[2-({N-[(2R)-4-{[{[{[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)-2,5-dihydro-2-furanyl]méthoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2-hydroxy-3,3-diméth ;ylbutanoyl]-β-alanyl}amino)éthyle] [French] [ACD/IUPAC Name]
Ethanethioic acid, S-[2-[[3-[[(2R)-4-[[(S)-[[(R)-[[(2R,5R)-5-(6-amino-9H-purin-9-yl)-2,5-dihydro-4-hydroxy-3-(phosphonooxy)-2-furanyl]methoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]oxy]-2-hydroxy-3,3 -dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl] ester [ACD/Index Name]
Ethanethioic acid, S-[2-[[3-[[(2R)-4-[[[[[[(2R,5R)-5-(6-amino-9H-purin-9-yl)-2,5-dihydro-4-hydroxy-3-(phosphonooxy)-2-furanyl]methoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]oxy]-2-hydroxy-3,3-dimethy l-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl] ester [ACD/Index Name]
S-[2-({N-[(2R)-4-{[(S)-{[(R)-{[(2R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)-2,5-dihydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2-hydroxy-3,3-dimethylbutanoy ;l]-β-alanyl}amino)ethyl] ethanethioate [ACD/IUPAC Name]
S-[2-({N-[(2R)-4-{[(S)-{[(R)-{[(2R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)-2,5-dihydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2-hydroxy-3,3-dimethylbutanoy ;l]-β-alanyl}amino)ethyl]-ethanthioat [German] [ACD/IUPAC Name]
S-[2-({N-[(2R)-4-{[{[{[(2R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)-2,5-dihydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2-hydroxy-3,3-dimethylbutanoyl]-β- alanyl}amino)ethyl] ethanethioate [ACD/IUPAC Name]
S-[2-({N-[(2R)-4-{[{[{[(2R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)-2,5-dihydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2-hydroxy-3,3-dimethylbutanoyl]-β- alanyl}amino)ethyl]-ethanthioat [German] [ACD/IUPAC Name]
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: -2.77
ACD/LogD (pH 5.5): -9.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.50
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

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