ChemSpider 2D Image | S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-7,8-dihydro-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} 3-hydroxybenzenecarbothioate (non-preferred name) | C28H42N7O18P3S

S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-7,8-dihydro-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} 3-hydroxybenzenecarbothioate (non-preferred name)

  • Molecular FormulaC28H42N7O18P3S
  • Average mass889.656 Da
  • Monoisotopic mass889.151978 Da
  • ChemSpider ID109486077

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3-Hydroxybenzènecarbothioate de S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-amino-7,8-dihydro-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]
8-Hydroadenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[(3-hydroxybenzoyl)thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate ) [ACD/Index Name]
S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-7,8-dihydro-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} 3-hydroxybenzenecarbothioate (non-preferred name) [ACD/IUPAC Name]
S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-7,8-dihydro-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}-3-hydroxybenzolcarbothioat (non-preferred name) [German] [ACD/IUPAC Name]

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: 192.7±0.4 cm3
#H bond acceptors: 25
#H bond donors: 12
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: -3.17
ACD/LogD (pH 5.5): -9.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 436 Å2
Polarizability: 76.4±0.5 10-24cm3
Surface Tension: 107.1±5.0 dyne/cm
Molar Volume: 514.5±5.0 cm3

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