ChemSpider 2D Image | (Sp)-7-bromo-7-deaza-cAMPS | C11H12BrN4O5PS

(Sp)-7-bromo-7-deaza-cAMPS

  • Molecular FormulaC11H12BrN4O5PS
  • Average mass423.180 Da
  • Monoisotopic mass421.944916 Da
  • ChemSpider ID34999506

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S,4aR,6R,7R,7aS) 2-Oxyde de 6-(4-amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-sulfanyltétrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol [French] [ACD/IUPAC Name]
(2S,4aR,6R,7R,7aS)-6-(4-Amino-5-brom-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-sulfanyltetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol-2-oxid [German] [ACD/IUPAC Name]
(2S,4aR,6R,7R,7aS)-6-(4-Amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-sulfanyltetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol 2-oxide [ACD/IUPAC Name]
(Sp)-7-bromo-7-deaza-cAMPS
4H-Furo[3,2-d]-1,3,2-dioxaphosphorin-7-ol, 6-(4-amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)tetrahydro-2-mercapto-, 2-oxide, (2S,4aR,6R,7R,7aS)- [ACD/Index Name]
(2S,4aR,6R,7R,7aS)-6-(4-amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-7-hydroxy-2-sulfanyltetrahydro-2H,4H-2λ(5)-furo[3,2-d][1,3,2]dioxaphosphinin-2-one
(Sp)-7-bromo-7-deazaadenosine-3',5'-cyclic monophosphorothioate
7-bromo-7-deaza-Sp-cAMPS
Sp-7-Br-7-CH-cAMPS
  • Miscellaneous

    • Chemical Class:

      A nucleoside 3',5'-cyclic phosphorothioate having 7-bromo-7-deazaadenine as the nucleobase (the <stereo>S</stereo>p-stereoisomer). ChEBI CHEBI:84621
      A nucleoside 3',5'-cyclic phosphorothioate having 7-bromo-7-deazaadenine as the nucleobase (the Sp-stereoisomer). ChEBI CHEBI:84621

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

Density: 2.5±0.1 g/cm3
Boiling Point: 667.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.0±3.0 kJ/mol
Flash Point: 357.2±34.3 °C
Index of Refraction: 1.972
Molar Refractivity: 82.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 1
#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: 170 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 117.3±7.0 dyne/cm
Molar Volume: 168.4±7.0 cm3

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