ChemSpider 2D Image | 1-({6-Amino-9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9H-purin-8-yl}sulfanyl)-4-bromo-2,3-butanedione | C14H15BrN5O8PS

1-({6-Amino-9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9H-purin-8-yl}sulfanyl)-4-bromo-2,3-butanedione

  • Molecular FormulaC14H15BrN5O8PS
  • Average mass524.240 Da
  • Monoisotopic mass522.956238 Da
  • ChemSpider ID143945

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1-({6-Amino-9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9H-purin-8-yl}sulfanyl)-4-brom-2,3-butandion [German] [ACD/IUPAC Name]
1-({6-Amino-9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9H-purin-8-yl}sulfanyl)-4-bromo-2,3-butanedione [ACD/IUPAC Name]
1-({6-Amino-9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxydotétrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9H-purin-8-yl}sulfanyl)-4-bromo-2,3-butanedione [French] [ACD/IUPAC Name]
2,3-Butanedione, 1-[[6-amino-9-[(4aR,6R,7R,7aS)-tetrahydro-2,7-dihydroxy-2-oxido-4H-furo[3,2-d]-1,3,2-dioxaphosphorin-6-yl]-9H-purin-8-yl]thio]-4-bromo- [ACD/Index Name]
1-((6-Amino-9-((4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-9H-purin-8-yl)thio)-4-bromobutane-2,3-dione
1-({6-amino-9-[(4ar,6r,7r,7as)-2,7-dihydroxy-2-oxidotetrahydro-4h-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9h-purin-8-yl}sulfanyl)-4-bromobutane-2,3-dione
124357-34-2 [RN]
8-((4-Bromo-2,3-dioxobutyl)thio)-adenosine 3',5'-cyclic monophosphate
8-((4-Bromo-2,3-dioxobutyl)thio)adenosine cyclic 3',5'-(hydrogen phosphate)
8-Bdb-tcamp
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.4±0.1 g/cm3
Boiling Point: 778.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.8±3.0 kJ/mol
Flash Point: 424.4±35.7 °C
Index of Refraction: 1.909
Molar Refractivity: 102.6±0.5 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 6
#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: 224 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 122.1±7.0 dyne/cm
Molar Volume: 218.9±7.0 cm3

Click to predict properties on the Chemicalize site


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