ChemSpider 2D Image | (3R,5R,9R,19S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9,19-tetrahydroxy-8,8,19-trimethyl-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphos phahenicosan-21-oic acid 3,5-dioxide (non-preferred name) | C25H42N7O19P3S

(3R,5R,9R,19S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9,19-tetrahydroxy-8,8,19-trimethyl-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphos phahenicosan-21-oic acid 3,5-dioxide (non-preferred name)

  • Molecular FormulaC25H42N7O19P3S
  • Average mass869.623 Da
  • Monoisotopic mass869.146912 Da
  • ChemSpider ID35034867

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3R,5R,9R,19S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9,19-tetrahydroxy-8,8,19-trimethyl-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphos phahenicosan-21-oic acid 3,5-dioxide (non-preferred name) [ACD/IUPAC Name]
(3R,5R,9R,19S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9,19-tetrahydroxy-8,8,19-trimethyl-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphos phahenicosan-21-säure-3,5-dioxid (non-preferred name) [German] [ACD/IUPAC Name]
Acide (3R,5R,9R,19S) 3,5-dioxyde de 1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]-3,5,9,19-tétrahydroxy-8,8,19-triméthyl-10,14-dioxo-2,4,6-trioxa-18-thia-1 1,15-diaza-3,5-diphosphahénicosan-21-oïque (non-preferred name) [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[(R)-[[(R)-[(3R)-4-[[3-[[2-[[(1S)-2-carboxy-1-hydroxy-1-methylethyl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3 '-(dihydrogen phosphate) [ACD/Index Name]
(3s)-3-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-Aminopurin-9-Yl)-4-Oxidanyl-3-Phosphonooxy-Oxolan-2-Yl]methoxy-Oxidanyl-Phosphoryl]oxy-Oxidanyl-Phosphoryl]oxy-3,3-Dimethyl-2-Oxidanyl-Butanoyl]amino]propanoylamino]ethylsulfanyl]-3-Oxidanyl-Butanoic Acid
2KQ

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: 1.712
Molar Refractivity: 179.0±0.5 cm3
#H bond acceptors: 26
#H bond donors: 12
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -4.76
ACD/LogD (pH 5.5): -12.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 459 Å2
Polarizability: 71.0±0.5 10-24cm3
Surface Tension: 99.6±7.0 dyne/cm
Molar Volume: 457.1±7.0 cm3

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