ChemSpider 2D Image | (3s,5s,9r,21s)-1-[(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)tetrahydrofuran-2-Yl]-3,5,9,21-Tetrahydroxy-8,8,21-Trimethyl-10,14-Dioxo-19-Thioxo-2,4,6-Trioxa-18-Thia-11,15-Diaza-3,5-Diphosphatricosan-23-Oic Acid 3,5-Dioxide | C27H44N7O19P3S2

(3s,5s,9r,21s)-1-[(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)tetrahydrofuran-2-Yl]-3,5,9,21-Tetrahydroxy-8,8,21-Trimethyl-10,14-Dioxo-19-Thioxo-2,4,6-Trioxa-18-Thia-11,15-Diaza-3,5-Diphosphatricosan-23-Oic Acid 3,5-Dioxide

  • Molecular FormulaC27H44N7O19P3S2
  • Average mass927.725 Da
  • Monoisotopic mass927.134644 Da
  • ChemSpider ID35033591
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(3S,5S,9R,21S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9,21-tetrahydroxy-8,8,21-trimethyl-10,14-dioxo-19-thioxo-2,4,6-trioxa-18-thia-11,15-diaza- 3,5-diphosphatricosan-23-oic acid 3,5-dioxide (non-preferred name) [ACD/IUPAC Name]
(3S,5S,9R,21S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9,21-tetrahydroxy-8,8,21-trimethyl-10,14-dioxo-19-thioxo-2,4,6-trioxa-18-thia-11,15-diaza- 3,5-diphosphatricosan-23-säure-3,5-dioxid (non-preferred name) [German] [ACD/IUPAC Name]
(3s,5s,9r,21s)-1-[(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)tetrahydrofuran-2-Yl]-3,5,9,21-Tetrahydroxy-8,8,21-Trimethyl-10,14-Dioxo-19-Thioxo-2,4,6-Trioxa-18-Thia-11,15-Diaza-3,5-Diphosphatricosan-23-Oic Acid 3,5-Dioxide
Acide (3S,5S,9R,21S) 3,5-dioxyde de 1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]-3,5,9,21-tétrahydroxy-8,8,21-triméthyl-10,14-dioxo-19-thioxo-2,4,6-trioxa -18-thia-11,15-diaza-3,5-diphosphatricosan-23-oïque (non-preferred name) [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[(S)-[[(S)-[(3R)-4-[[3-[[2-[[(3S)-4-carboxy-3-hydroxy-3-methyl-1-thioxobutyl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosph inyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
(3r,5r,9r,19r,21s)-1-[(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)tetrahydrofuran-2-Yl]-3,5,9,21-Tetrahydroxy-8,8,21-Trimethyl-10,14-Dioxo-19-Sulfanyl-2,4,6-Trioxa-18-Thia-11,15-Diaza-3,5-Diphosphatricosan-23-Oic Acid 3,5-Dioxide
1CV
1CZ

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.715
Molar Refractivity: 195.6±0.5 cm3
#H bond acceptors: 26
#H bond donors: 12
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 3
ACD/LogP: -4.23
ACD/LogD (pH 5.5): -11.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 491 Å2
Polarizability: 77.5±0.5 10-24cm3
Surface Tension: 94.1±7.0 dyne/cm
Molar Volume: 497.7±7.0 cm3

Click to predict properties on the Chemicalize site






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