ChemSpider 2D Image | (1R,3R,6R,8R,9R,10S,12R,15R,17R,18R)-8,17-Bis(6-amino-9H-purin-9-yl)-3,12-disulfanyl-2,4,7,11,13,16-hexaoxa-3,12-diphosphatricyclo[13.2.1.0~6,10~]octadecane-9,18-diol 3,12-dioxide | C20H24N10O10P2S2

(1R,3R,6R,8R,9R,10S,12R,15R,17R,18R)-8,17-Bis(6-amino-9H-purin-9-yl)-3,12-disulfanyl-2,4,7,11,13,16-hexaoxa-3,12-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol 3,12-dioxide

  • Molecular FormulaC20H24N10O10P2S2
  • Average mass690.543 Da
  • Monoisotopic mass690.059326 Da
  • ChemSpider ID44208838

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1R,3R,6R,8R,9R,10S,12R,15R,17R,18R) 3,12-Dioxyde de 8,17-bis(6-amino-9H-purin-9-yl)-3,12-disulfanyl-2,4,7,11,13,16-hexaoxa-3,12-diphosphatricyclo[13.2.1.06,10]octadécane-9,18-diol [French] [ACD/IUPAC Name]
(1R,3R,6R,8R,9R,10S,12R,15R,17R,18R)-8,17-Bis(6-amino-9H-purin-9-yl)-3,12-disulfanyl-2,4,7,11,13,16-hexaoxa-3,12-diphosphatricyclo[13.2.1.06,10]octadecan-9,18-diol-3,12-dioxid [German] [ACD/IUPAC Name]
(1R,3R,6R,8R,9R,10S,12R,15R,17R,18R)-8,17-Bis(6-amino-9H-purin-9-yl)-3,12-disulfanyl-2,4,7,11,13,16-hexaoxa-3,12-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol 3,12-dioxide [ACD/IUPAC Name]
5,8-Methano-12H-furo[3,2-l]-1,3,6,9,11,2,10-pentaoxadiphosphacyclotetradecin-15,16-diol, 7,14-bis(6-amino-9H-purin-9-yl)octahydro-2,10-dimercapto-, 2,10-dioxide, (2R,5R,7R,8R,10R,12aR,14R,15R,15aS,16R )- [ACD/Index Name]
1638241-89-0 [RN]
ML RR-S2 CDA
STING-Inducer-1
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Immunology/Inflammation MedChem Express HY-12885
      Immunology/Inflammation; MedChem Express HY-12885
      ML RR-S2 CDA (STING-Inducer-1) is a highly active cyclic-di-nucleotide immune stimulators that activate DCs via the cytoplamtic receptor STING (Stimulator of Interferon Genes).; Compositions and methods for activating stimulator of interferon gene-dependent signaling; By Dubensky, Thomas W., Jr.; Kanne, David B.; Leong, Meredith Lai Ling; Glickman, Laura Hix; Vance, Russell E.; Lemmens, Edward Emile ; From PCT Int. MedChem Express HY-12885
      ML RR-S2 CDA (STING-Inducer-1) is a highly active cyclic-di-nucleotide immune stimulators that activate DCs via the cytoplamtic receptor STING (Stimulator of Interferon Genes).Compositions and methods for activating stimulator of interferon gene-dependent signalingBy Dubensky, Thomas W., Jr.; Kanne, David B.; Leong, Meredith Lai Ling; Glickman, Laura Hix; Vance, Russell E.; Lemmens, Edward Emile From PCT Int. Appl. (2014), WO 2014189805 A1 20141127.Compositions and methods for inhibiting stimulator of interferon gene -dependent signalingBy Dubensky, Thomas W., Jr.; Kanne, David B. From U.S. Pat. Appl. Publ. (2014), US 20140341976 A1 20141120. MedChem Express HY-12885
      STING MedChem Express HY-12885

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

Density: 2.4±0.1 g/cm3
Boiling Point: 1020.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 156.2±3.0 kJ/mol
Flash Point: 571.2±37.1 °C
Index of Refraction: 2.056
Molar Refractivity: 147.1±0.5 cm3
#H bond acceptors: 20
#H bond donors: 6
#Freely Rotating Bonds: 2
#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: 366 Å2
Polarizability: 58.3±0.5 10-24cm3
Surface Tension: 144.7±7.0 dyne/cm
Molar Volume: 283.7±7.0 cm3

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