ChemSpider 2D Image | (4aR,6R,7R,7aR)-6-[6-(Butyrylamino)-8-thioxo-7,8-dihydro-9H-purin-9-yl]-2-hydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl butyrate | C18H24N5O8PS

(4aR,6R,7R,7aR)-6-[6-(Butyrylamino)-8-thioxo-7,8-dihydro-9H-purin-9-yl]-2-hydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl butyrate

  • Molecular FormulaC18H24N5O8PS
  • Average mass501.451 Da
  • Monoisotopic mass501.108307 Da
  • ChemSpider ID2300972

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4aR,6R,7R,7aR)-6-[6-(Butyrylamino)-8-thioxo-7,8-dihydro-9H-purin-9-yl]-2-hydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl butyrate [ACD/IUPAC Name]
(4aR,6R,7R,7aR)-6-[6-(Butyrylamino)-8-thioxo-7,8-dihydro-9H-purin-9-yl]-2-hydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ylbutyrat [German] [ACD/IUPAC Name]
Butanoic acid, (4aR,6R,7R,7aR)-6-[7,8-dihydro-6-[(1-oxobutyl)amino]-8-thioxo-9H-purin-9-yl]tetrahydro-2-hydroxy-2-oxido-4H-furo[3,2-d]-1,3,2-dioxaphosphorin-7-yl ester [ACD/Index Name]
Butyrate de (4aR,6R,7R,7aR)-6-[6-(butyrylamino)-8-thioxo-7,8-dihydro-9H-purin-9-yl]-2-hydroxy-2-oxydotétrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yle [French] [ACD/IUPAC Name]
34409-10-4 [RN]
51109-28-5 [RN]
Adenosine, 7,8-dihydro-N-(1-oxobutyl)-8-thioxo-, cyclic 3',5'-(hydrogen phosphate) 2'-butanoate
N(6)-2'-O-Dibutyryl-8-thiocyclic amp

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.643
Molar Refractivity: 114.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 203 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 85.5±5.0 dyne/cm
Molar Volume: 317.4±5.0 cm3

Click to predict properties on the Chemicalize site


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