ChemSpider 2D Image | (9R)-1-[(2R,3R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicosan-21-oi c acid 3,5-dioxide | C24H38N7O19P3S

(9R)-1-[(2R,3R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicosan-21-oi c acid 3,5-dioxide

  • Molecular FormulaC24H38N7O19P3S
  • Average mass853.580 Da
  • Monoisotopic mass853.115601 Da
  • ChemSpider ID17220855

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(9R)-1-[(2R,3R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicosan-21-oi c acid 3,5-dioxide [ACD/IUPAC Name]
(9R)-1-[(2R,3R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicosan-21-sä ure-3,5-dioxid [German] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[(2ξ)-5-O-[[[[(3R)-4-[[3-[[2-[(2-carboxyacetyl)thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-3-O-phosphono-β- D-threo-pentofuranosyl]- [ACD/Index Name]
Acide (9R) 3,5-dioxyde de 1-[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-diméthyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-dip hosphahénicosan-21-oïque [French] [ACD/IUPAC Name]

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

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.729
Molar Refractivity: 174.1±0.5 cm3
#H bond acceptors: 26
#H bond donors: 11
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -4.26
ACD/LogD (pH 5.5): -11.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 456 Å2
Polarizability: 69.0±0.5 10-24cm3
Surface Tension: 105.1±7.0 dyne/cm
Molar Volume: 436.6±7.0 cm3

Click to predict properties on the Chemicalize site


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